RMG Output

Species (255)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)
StructureLabelSMILESMW
(g/mol)
5.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
O2(5) O2(5) [O][O] 32.00
16.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
[H](16) [H](16) [H] 1.01
19.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.31 90.63 13.61 15.70 18.45 19.50
Thermo library: primaryThermoLibrary
C2O2(19) C2O2(19) O=C=C=O 56.02
20.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.37 70.15 14.85 17.71 20.90 22.13
Gas phase thermo for OCCO(S) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*vdW) Binding energy corrected by LSR () from Pt111
C2O2X(20) C2O2X(20) O=C=C=O.[Pt] 56.02
21.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.60 28.54 8.26 9.42 10.80 11.35
Gas phase thermo for O2(S) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW) Binding
energy corrected by LSR () from Pt111
O2X(21) O2X(21) O=O.[Pt] 32.00
22.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.17 53.51 8.26 9.16 11.35 12.45
Thermo library: DFT_QCI_thermo
CHO(22) CHO(22) [CH]=O 29.02
23.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.47 41.50 18.45 23.69 29.60 30.86
Gas phase thermo for [O]C(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
C2HO3X(23) C2HO3X(23) O=CC(=O)O[Pt] 73.03
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.93 44.85 16.79 22.32 28.72 30.77
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
C2HO3X(24) C2HO3X(24) O=COC(=O)[Pt] 73.03
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.16 52.16 8.44 10.35 14.69 16.88
Thermo library: DFT_QCI_thermo
CH2O(25) CH2O(25) C=O 30.03
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.40 30.30 15.23 19.75 25.01 27.19
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
C2HO2X(28) C2HO2X(28) O=CC(=O)[Pt] 57.03
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.15 -17.71 12.97 14.98 18.05 18.86
Gas phase thermo for [C-]=[O+]C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(C2dc-O4dcH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
C2HO2X(29) C2HO2X(29) O=COC#[Pt] 57.03
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
C2H2O2(30) C2H2O2(30) O=CC=O 58.04
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.37 29.71 16.72 22.67 29.85 31.78
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
C2H2O2X(31) C2H2O2X(31) O=COC=[Pt] 58.04
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.82 43.64 16.32 21.37 28.14 30.13
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2O)*)
Binding energy corrected by LSR () from Pt111
C2H2O2X(32) C2H2O2X(32) O=CC=O.[Pt] 58.04
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
[OH](33) [OH](33) [OH] 17.01
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.67 33.49 17.48 21.76 25.32 27.13
Gas phase thermo for O=[C]OO from Thermo library: DFT_QCI_thermo +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
CHO3X(35) CHO3X(35) O=C([Pt])OO 61.02
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.86 8.74 8.68 11.12 15.09 16.20
Gas phase thermo for [C-]=[O+]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(C2dc-O4dcH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
OOC#[Pt](38) OOC#[Pt](38) OOC#[Pt] 45.02
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.11 18.43 12.37 14.17 15.80 16.31
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111
OO[Pt](39) OO[Pt](39) OO[Pt] 33.01
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.47 59.46 11.02 15.07 21.06 23.30
Thermo library: DFT_QCI_thermo
CH2O2(40) CH2O2(40) O=CO 46.03
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.33 24.86 13.21 18.54 22.80 24.58
Gas phase thermo for [CH]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
CH2O2X(41) CH2O2X(41) OOC=[Pt] 46.03
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.10 55.78 9.88 11.71 14.63 16.28
Thermo library: DFT_QCI_thermo
OO(43) OO(43) OO 34.01
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.52 28.18 11.66 14.21 17.36 18.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
OO.[Pt](44) OO.[Pt](44) OO.[Pt] 34.01
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.10 37.56 14.61 20.85 29.01 31.40
Gas phase thermo for [O]C=[C]O from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C) from Pt111
C2H2O2X(45) C2H2O2X(45) O=CC(O)=[Pt] 58.04
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.14 18.90 14.99 21.06 23.65 24.37
Gas phase thermo for O[C]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
CH2O2X(46) CH2O2X(46) OC(O)=[Pt] 46.03
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.15 66.58 15.91 19.85 24.74 27.12
Thermo library: DFT_QCI_thermo
C2H2O2(48) C2H2O2(48) O=C=CO 58.04
49.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.15 33.44 16.46 21.63 26.69 29.26
Gas phase thermo for hydroxyketene from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111
C2H2O2X(49) C2H2O2X(49) O=C=CO.[Pt] 58.04
50.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.95 27.69 18.19 26.36 34.69 37.74
Gas phase thermo for O=C[CH]O from Thermo library: DFT_QCI_thermo +
radical(OCJC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
C2H3O2X(50) C2H3O2X(50) O=CC(O)[Pt] 59.04
51.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.77 34.21 16.09 20.00 26.26 28.76
Gas phase thermo for O[CH]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
OC(O)[Pt](51) OC(O)[Pt](51) OC(O)[Pt] 47.03
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.80 68.76 17.03 24.96 33.32 36.65
Thermo library: DFT_QCI_thermo
C2H4O2(52) C2H4O2(52) OC=CO 60.05
53.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.80 35.62 17.59 26.72 35.30 38.78
Gas phase thermo for HOCHCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*)
Binding energy corrected by LSR () from Pt111
C2H4O2X(53) C2H4O2X(53) OC=CO.[Pt] 60.05
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.68 60.19 11.28 13.91 16.78 17.92
Thermo library: DFT_QCI_thermo
CHO2(54) CHO2(54) O=[C]O 45.02
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.80 47.28 22.36 28.89 35.63 36.78
Gas phase thermo for [O]C(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
C2HO4X(55) C2HO4X(55) O=C(O)C(=O)O[Pt] 89.03
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.05 50.57 21.42 28.76 34.61 36.06
Gas phase thermo for O=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
C2HO4X(56) C2HO4X(56) O=C(O)OC(=O)[Pt] 89.03
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.12 37.15 18.82 24.85 31.19 32.91
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
C2HO3X(57) C2HO3X(57) O=C(O)C(=O)[Pt] 73.03
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.63 12.24 17.45 20.02 24.65 26.37
Gas phase thermo for [C-]=[O+]C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(C2dc-O4dcH)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
C2HO3X(58) C2HO3X(58) O=C(O)OC#[Pt] 73.03
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
C2H2O3(59) C2H2O3(59) O=CC(=O)O 74.04
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.19 35.20 20.90 28.77 35.46 37.07
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
C2H2O3X(60) C2H2O3X(60) O=C(O)OC=[Pt] 74.04
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.27 30.37 18.69 29.17 34.93 37.04
Gas phase thermo for O=CO[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
C2H2O3X(61) C2H2O3X(61) O=COC(O)=[Pt] 74.04
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.32 52.03 19.93 26.00 33.81 36.22
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2O)*) Binding energy corrected by LSR () from Pt111
C2H2O3X(62) C2H2O3X(62) O=CC(=O)O.[Pt] 74.04
63.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
CH2O3(63) CH2O3(63) O=C(O)O 62.02
64.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.91 28.34 18.43 25.11 29.12 30.28
Gas phase thermo for O[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
CH2O3X(64) CH2O3X(64) OOC(O)=[Pt] 62.02
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.22 30.80 15.95 23.16 28.89 30.70
Gas phase thermo for O=C(O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*)
Binding energy corrected by LSR () from Pt111
CH2O3X(65) CH2O3X(65) O=C(O)O.[Pt] 62.02
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.81 37.14 24.48 31.38 35.05 36.69
Gas phase thermo for [O]C(O)=[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
Binding energy corrected by LSR (0.50C) from Pt111
C2H2O3X(66) C2H2O3X(66) O=C(O)C(O)=[Pt] 74.04
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.67 36.79 20.97 28.75 38.76 42.71
Gas phase thermo for O=C(O)[CH]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(OCJC=O). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
C2H3O3X(67) C2H3O3X(67) O=C(O)C(O)[Pt] 75.04
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
C2H2O4(68) C2H2O4(68) O=C(O)C(=O)O 90.03
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.39 36.09 23.33 35.61 40.85 42.32
Gas phase thermo for O=C(O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
C2H2O4X(69) C2H2O4X(69) O=C(O)OC(O)=[Pt] 90.03
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.75 44.21 22.64 30.72 40.13 42.13
Gas phase thermo for O=C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from
Pt111
C2H2O4X(70) C2H2O4X(70) O=C(O)C(=O)O.[Pt] 90.03
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.21 60.34 12.21 14.40 17.33 18.51
Thermo library: DFT_QCI_thermo
CHO2(71) CHO2(71) [O]C=O 45.02
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.94 50.49 20.35 26.52 32.47 34.08
Gas phase thermo for [O]C(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
C2HO4X(72) C2HO4X(72) O=COC(=O)O[Pt] 89.03
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.28 43.75 19.77 31.92 41.68 44.26
Gas phase thermo for O=[C]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
C2HO4X(73) C2HO4X(73) O=COOC(=O)[Pt] 89.03
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.48 38.38 14.84 21.13 29.79 31.89
Gas phase thermo for [C-]=[O+]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
C2HO3X(74) C2HO3X(74) O=COOC#[Pt] 73.03
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.48 29.84 18.41 22.85 26.71 27.84
Gas phase thermo for formylperoxy from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
CHO3X(75) CHO3X(75) O=COO[Pt] 61.02
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.33 77.23 16.66 21.77 28.88 31.07
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH)
C2H2O3(76) C2H2O3(76) O=COC=O 74.04
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.10 33.25 18.40 28.59 37.20 39.49
Gas phase thermo for [CH]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
C2H2O3X(77) C2H2O3X(77) O=COOC=[Pt] 74.04
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.33 44.09 17.19 23.54 30.81 33.19
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*)
Binding energy corrected by LSR () from Pt111
C2H2O3X(78) C2H2O3X(78) O=COC=O.[Pt] 74.04
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.26 21.29 25.32 27.48
Thermo library: DFT_QCI_thermo
CH2O3(79) CH2O3(79) O=COO 62.02
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.07 34.10 17.81 23.09 27.26 29.62
Gas phase thermo for OCHOOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*)
Binding energy corrected by LSR () from Pt111
CH2O3X(80) CH2O3X(80) O=COO.[Pt] 62.02
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.89 45.68 19.82 28.08 37.62 41.39
Gas phase thermo for O=CO[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
C2H3O3X(81) C2H3O3X(81) O=COC(O)[Pt] 75.04
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH)
C2H2O4(82) C2H2O4(82) O=COC(=O)O 90.03
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.46 37.09 23.54 37.03 43.44 45.10
Gas phase thermo for O=COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
C2H2O4X(83) C2H2O4X(83) O=COOC(O)=[Pt] 90.03
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.45 51.19 21.82 29.97 36.71 38.47
Gas phase thermo for O=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111
C2H2O4X(84) C2H2O4X(84) O=COC(=O)O.[Pt] 90.03
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
C2H2O4(85) C2H2O4(85) O=COOC=O 90.03
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.68 44.37 20.18 33.14 43.79 46.67
Gas phase thermo for O=COOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111
C2H2O4X(86) C2H2O4X(86) O=COOC=O.[Pt] 90.03
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.59 58.19 11.43 14.29 18.53 20.93
Thermo library: DFT_QCI_thermo
[CH2]O(87) [CH2]O(87) [CH2]O 31.03
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.55 43.48 19.58 26.69 37.37 41.32
Gas phase thermo for [O]C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
C2H3O3X(89) C2H3O3X(89) O=C(CO)O[Pt] 75.04
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.27 41.04 20.23 30.55 38.76 42.62
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
C2H3O3X(90) C2H3O3X(90) O=C([Pt])OCO 75.04
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.24 57.19 10.56 14.21 21.22 24.99
Thermo library: DFT_QCI_thermo
CO-2(92) CO-2(92) CO 32.04
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.93 28.29 12.20 16.88 24.32 27.92
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
CO.[Pt](93) CO.[Pt](93) CO.[Pt] 32.04
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.65 32.98 18.17 26.24 33.66 36.35
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
C2H3O2X(94) C2H3O2X(94) O=C([Pt])CO 59.04
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.47 -10.16 17.73 22.35 27.16 28.17
Gas phase thermo for [C-]=[O+]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(C2dc-O4dcH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
OCOC#[Pt](95) OCOC#[Pt](95) OCOC#[Pt] 59.04
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.10 30.58 14.36 20.25 26.66 29.76
Gas phase thermo for HOCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
OCO[Pt](96) OCO[Pt](96) OCO[Pt] 47.03
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.75 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
C2H4O2(97) C2H4O2(97) O=CCO 60.05
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.21 32.36 22.00 30.84 36.54 39.50
Gas phase thermo for [CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
C2H4O2X(98) C2H4O2X(98) OCOC=[Pt] 60.05
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.13 39.92 18.99 27.33 35.87 39.25
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
C2H4O2X(99) C2H4O2X(99) O=CCO.[Pt] 60.05
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.54 63.33 16.35 21.99 27.79 30.20
Thermo library: thermo_DFT_CCSDTF12_BAC
OCO(100) OCO(100) OCO 48.04
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 56.41 18.31 23.92 29.67 32.23
Gas phase thermo for methanediol from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
OCO.[Pt](101) OCO.[Pt](101) OCO.[Pt] 48.04
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.14 36.42 22.34 28.64 35.29 38.52
Gas phase thermo for O[C]CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
C2H4O2X(102) C2H4O2X(102) OCC(O)=[Pt] 60.05
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.04 34.05 22.56 31.14 40.21 44.48
Gas phase thermo for HOCH2CHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
OCC(O)[Pt](103) OCC(O)[Pt](103) OCC(O)[Pt] 61.06
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.76 77.84 20.39 27.90 37.99 42.20
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
C2H4O3(104) C2H4O3(104) O=C(O)CO 76.05
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.40 33.25 24.44 37.67 41.96 44.73
Gas phase thermo for O[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
C2H4O3X(105) C2H4O3X(105) OCOC(O)=[Pt] 76.05
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.85 49.01 21.77 29.72 39.95 44.21
Gas phase thermo for O=C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
C2H4O3X(106) C2H4O3X(106) O=C(O)CO.[Pt] 76.05
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.66 74.80 20.07 30.00 38.88 42.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH)
C2H4O3(107) C2H4O3(107) O=COCO 76.05
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.06 67.88 22.02 32.03 40.95 44.90
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
C2H4O3X(108) C2H4O3X(108) O=COCO.[Pt] 76.05
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.36 76.52 20.99 27.90 38.33 44.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH)
OCCO(109) OCCO(109) OCCO 62.07
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.45 47.69 22.37 29.72 40.30 46.05
Gas phase thermo for OCCO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
OCCO.[Pt](110) OCCO.[Pt](110) OCCO.[Pt] 62.07
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.00 27.72 13.60 21.04 29.28 32.65
Gas phase thermo for [CH]C(=O)O from Thermo library: DFT_QCI_thermo +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
C2H2O2X(112) C2H2O2X(112) O=C(O)C=[Pt] 58.04
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.17 26.26 13.70 21.14 29.92 34.48
Gas phase thermo for [CH]CO from Thermo library: DFT_QCI_thermo +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
C2H4OX(113) C2H4OX(113) OCC=[Pt] 44.05
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.68 57.63 12.32 15.53 20.04 22.45
Thermo library: DFT_QCI_thermo
C2H2O(115) C2H2O(115) C=C=O 42.04
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.18 25.36 12.77 17.02 22.18 24.45
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
C2H2OX(116) C2H2OX(116) C=C=O.[Pt] 42.04
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.31 29.12 12.34 18.77 27.17 31.12
Gas phase thermo for vinoxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
C2H3OX(117) C2H3OX(117) O=CC[Pt] 43.04
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.86 62.18 15.03 20.48 27.45 31.17
Thermo library: DFT_QCI_thermo
C2H4O(118) C2H4O(118) C=CO 44.05
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.86 29.04 15.59 22.24 29.43 33.30
Gas phase thermo for ethenol from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*)
Binding energy corrected by LSR () from Pt111
C2H4OX(119) C2H4OX(119) C=CO.[Pt] 44.05
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.53 35.07 16.12 23.92 33.86 37.52
Gas phase thermo for CH2COOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
C2H3O2X(120) C2H3O2X(120) O=C(O)C[Pt] 59.04
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.29 29.02 17.97 24.99 34.04 37.09
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
C2H3O2X(121) C2H3O2X(121) O=COC[Pt] 59.04
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.68 36.69 16.38 23.29 33.45 38.52
Gas phase thermo for CH2CH2OH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
OCC[Pt](122) OCC[Pt](122) OCC[Pt] 45.06
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.48 52.25 10.19 14.65 22.05 26.09
Thermo library: DFT_QCI_thermo
C2H4(123) C2H4(123) C=C 28.05
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.48 19.11 10.75 16.41 24.04 28.22
Gas phase thermo for C2H4 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*)
Binding energy corrected by LSR () from Pt111
C2H4X(124) C2H4X(124) C=C.[Pt] 28.05
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.66 10.29 11.81 16.18 20.28 21.87
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
C2HOX(126) C2HOX(126) O=C=C[Pt] 41.03
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.11 73.83 17.82 23.11 30.18 31.84
Thermo group additivity estimation: missing(O2d-Cdd) + group(Cds-(Cdd-O2d)CsH) +
group(Cds-O2d(Cds-Cds)H) + missing(Cdd-CdO2d)
C3H2O2(127) C3H2O2(127) O=C=CC=O 70.05
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.01 52.92 19.78 25.16 32.10 33.93
Gas phase thermo for O=C=CC=O from Thermo group additivity estimation:
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)CsH) + group(Cds-O2d(Cds-Cds)H) +
missing(Cdd-CdO2d). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2O)*) Binding energy corrected by LSR () from Pt111
C3H2O2X(128) C3H2O2X(128) O=C=CC=O.[Pt] 70.05
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.38 39.70 19.63 28.81 38.50 41.44
Gas phase thermo for [O]C=CC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) +
group(Cds-O2d(Cds-Cds)H) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
C3H3O2X(129) C3H3O2X(129) O=CC([Pt])C=O 71.05
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.13 73.02 22.49 30.91 38.72 41.55
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cd-Cd(CO)H) +
group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H)
C3H4O2(130) C3H4O2(130) O=CC=CO 72.06
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.13 39.88 23.05 32.68 40.69 43.69
Gas phase thermo for O=CC=CO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cd-Cd(CO)H) + group(Cds-CdsOsH) +
group(Cds-O2d(Cds-Cds)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from
Pt111
C3H4O2X(131) C3H4O2X(131) O=CC=CO.[Pt] 72.06
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.76 44.40 18.32 25.60 32.92 35.68
Gas phase thermo for [O]C=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-Cd)H) + missing(Cd-COCdH) +
group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
C3H3O3X(132) C3H3O3X(132) O=CC([Pt])C(=O)O 87.05
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.11 36.33 24.84 36.06 45.33 48.80
Gas phase thermo for [O]C=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
C3H3O3X(133) C3H3O3X(133) O=COC([Pt])C=O 87.05
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.83 47.39 21.65 32.30 44.36 50.39
Gas phase thermo for [O]C=CCO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-
CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
C3H5O2X(134) C3H5O2X(134) O=CC([Pt])CO 73.07
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.51 65.35 16.86 23.42 32.98 37.27
Thermo library: DFT_QCI_thermo
C3H4O(135) C3H4O(135) C=CC=O 56.06
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.51 32.21 17.42 25.19 34.94 39.41
Gas phase thermo for acrolein from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*)
Binding energy corrected by LSR () from Pt111
C3H4OX(136) C3H4OX(136) C=CC=O.[Pt] 56.06
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.40 81.44 23.28 31.47 42.91 45.32
Thermo group additivity estimation: group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) +
group(Cds-O2d(Cds-Cds)H) + group(Cds-O2d(Cds-Cds)H)
C4H4O2(137) C4H4O2(137) O=CC=CC=O 84.07
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.40 48.30 24.06 33.10 45.04 47.48
Gas phase thermo for O=CC=CC=O from Thermo group additivity estimation:
group(Cd-Cd(CO)H) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) +
group(Cds-O2d(Cds-Cds)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from
Pt111
C4H4O2X(138) C4H4O2X(138) O=CC=CC=O.[Pt] 84.07
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.40 10.70 10.74 13.56 16.16 16.90
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
C2OX(139) C2OX(139) O=C=C=[Pt] 40.02
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.52 28.09 19.28 29.74 36.08 39.42
Gas phase thermo for [O]C=C=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + group(Cdd-CdsCds) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
C3H2O2X(140) C3H2O2X(140) O=CC(=[Pt])C=O 70.05
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.47 36.72 17.66 24.44 28.95 30.24
Gas phase thermo for [O]C=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-Cd)H) + missing(Cd-COCdH) +
group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(C=CJC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
C3H2O3X(141) C3H2O3X(141) O=CC(=[Pt])C(=O)O 86.05
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.87 44.06 24.03 33.25 40.88 43.58
Gas phase thermo for [O]C=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
C3H2O3X(142) C3H2O3X(142) O=COC(=[Pt])C=O 86.05
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.04 39.23 20.55 30.36 40.24 45.43
Gas phase thermo for [O]C=[C]CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-
CdsCsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(Cds_S). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
C3H4O2X(143) C3H4O2X(143) O=CC(=[Pt])CO 72.06
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.20 28.26 15.67 20.98 24.52 25.95
Gas phase thermo for C=C([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
C2HO2X(144) C2HO2X(144) O=C(O)C#[Pt] 57.03
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.40 25.30 12.93 18.79 25.90 29.10
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
OCC#[Pt](145) OCC#[Pt](145) OCC#[Pt] 43.04
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.16 46.44 9.37 10.85 14.01 16.21
Thermo library: DFT_QCI_thermo
[CH3](146) [CH3](146) [CH3] 15.03
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.43 33.85 15.74 22.44 30.89 34.81
Gas phase thermo for acetyloxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
C2H3O2X(147) C2H3O2X(147) CC(=O)O[Pt] 59.04
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.35 37.77 14.80 21.51 31.44 35.46
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
C2H3O2X(148) C2H3O2X(148) COC(=O)[Pt] 59.04
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.99 -42.30 13.28 17.26 20.61 20.63
Gas phase thermo for [C-]=[O+]C from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(C2dc-O4dcH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
COC#[Pt](152) COC#[Pt](152) COC#[Pt] 43.04
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.59 62.99 12.95 17.90 26.57 30.83
Thermo library: DFT_QCI_thermo
C2H4O(153) C2H4O(153) CC=O 44.05
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.69 25.94 17.06 22.81 30.41 33.82
Gas phase thermo for [CH]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
C2H4OX(154) C2H4OX(154) COC=[Pt] 44.05
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.85 30.69 14.84 20.67 29.70 33.76
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
C2H4OX(155) C2H4OX(155) CC=O.[Pt] 44.05
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.99 26.22 13.94 20.10 28.18 32.09
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
C2H4OX(156) C2H4OX(156) CC(O)=[Pt] 44.05
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.89 27.42 15.73 23.26 33.46 38.42
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
CC(O)[Pt](157) CC(O)[Pt](157) CC(O)[Pt] 45.06
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.26 68.23 15.56 22.40 32.90 37.41
Thermo library: DFT_QCI_thermo
C2H4O2(158) C2H4O2(158) CC(=O)O 60.05
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.04 27.23 19.30 29.22 35.70 39.13
Gas phase thermo for CO[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
C2H4O2X(159) C2H4O2X(159) COC(O)=[Pt] 60.05
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.66 61.31 17.51 24.42 35.02 39.39
Gas phase thermo for acetic_acid from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
C2H4O2X(160) C2H4O2X(160) CC(=O)O.[Pt] 60.05
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.60 69.00 15.39 21.88 33.00 37.28
Thermo library: DFT_QCI_thermo
C2H4O2(161) C2H4O2(161) COC=O 60.05
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.09 33.86 17.51 24.41 34.75 39.22
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
C2H4O2X(162) C2H4O2X(162) COC=O.[Pt] 60.05
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.42 66.77 15.65 22.50 33.51 39.25
Thermo library: DFT_QCI_thermo
CCO(163) CCO(163) CCO 46.07
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.72 35.77 17.34 25.14 37.11 42.87
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
CCO.[Pt](164) CCO.[Pt](164) CCO.[Pt] 46.07
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.57 12.30 12.46 18.36 26.40 30.29
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
C2H4X(165) C2H4X(165) CC=[Pt] 28.05
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.95 19.55 13.70 20.31 30.05 34.84
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
CC[Pt](166) CC[Pt](166) CC[Pt] 29.06
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.64 29.21 18.63 26.91 39.38 45.12
Gas phase thermo for CH3CHCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2CR3)
Binding energy corrected by LSR (0.25C) from Pt111
C3H5OX(167) C3H5OX(167) CC([Pt])C=O 57.07
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.75 29.34 18.62 24.92 35.22 39.96
Gas phase thermo for C[C]=C[O] from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(Cds_S). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RCR3) Binding energy corrected by LSR
(0.50C) from Pt111
C3H4OX(168) C3H4OX(168) CC(=[Pt])C=O 56.06
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.55 10.69 11.23 16.08 22.52 25.53
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
CC#[Pt](169) CC#[Pt](169) CC#[Pt] 27.05
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.03 54.73 12.57 18.34 28.88 34.57
Thermo library: DFT_QCI_thermo
CC(170) CC(170) CC 30.07
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.03 39.40 14.08 20.56 31.82 37.36
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
CC.[Pt](171) CC.[Pt](171) CC.[Pt] 30.07
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.27 63.74 12.05 16.03 22.78 26.14
Thermo library: DFT_QCI_thermo
C2H3O(172) C2H3O(172) C[C]=O 43.04
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.83 49.93 23.73 31.73 41.60 44.80
Gas phase thermo for CC(=O)C([O])=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
C3H3O3X(173) C3H3O3X(173) CC(=O)C(=O)O[Pt] 87.05
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.63 53.80 21.60 29.69 40.56 44.91
Gas phase thermo for CC(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
C3H3O3X(174) C3H3O3X(174) CC(=O)OC(=O)[Pt] 87.05
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.72 40.69 20.52 27.75 37.05 40.89
Gas phase thermo for CC(=O)[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
C3H3O2X(175) C3H3O2X(175) CC(=O)C(=O)[Pt] 71.05
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.40 10.48 18.96 24.19 32.56 36.16
Gas phase thermo for [C-]=[O+]C(C)=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsCs) +
group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C) from Pt111
C3H3O2X(176) C3H3O2X(176) CC(=O)OC#[Pt] 71.05
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.46 75.59 19.51 26.73 37.85 42.23
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H)
C3H4O2(177) C3H4O2(177) CC(=O)C=O 72.06
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.77 38.43 21.07 29.72 41.39 45.94
Gas phase thermo for [CH]OC(C)=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-
OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
C3H4O2X(178) C3H4O2X(178) CC(=O)OC=[Pt] 72.06
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.22 36.32 22.36 31.49 42.59 46.50
Gas phase thermo for C[C]OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
C3H4O2X(179) C3H4O2X(179) CC(=[Pt])OC=O 72.06
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.86 68.67 21.35 28.85 39.82 44.22
Gas phase thermo for CC(=O)C=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
C3H4O2X(180) C3H4O2X(180) CC(=O)C=O.[Pt] 72.06
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.14 30.72 18.57 26.87 35.21 38.90
Gas phase thermo for C[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
C2H4O2X(181) C2H4O2X(181) CC(=[Pt])OO 60.05
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.15 41.32 24.55 32.80 41.06 45.30
Gas phase thermo for CC([O])=[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) +
group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(C=C(C)OJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
C3H4O2X(182) C3H4O2X(182) CC(=O)C(O)=[Pt] 72.06
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.39 33.59 25.18 35.88 45.15 50.72
Gas phase thermo for CC([O])=CO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) +
group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(C=C(C)OJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
C3H5O2X(183) C3H5O2X(183) CC(=O)C(O)[Pt] 73.07
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.79 81.38 23.35 31.93 43.94 48.10
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s)
C3H4O3(184) C3H4O3(184) CC(=O)C(=O)O 88.06
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.96 39.32 23.49 36.56 46.72 51.20
Gas phase thermo for CC(=O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
C3H4O3X(185) C3H4O3X(185) CC(=O)OC(O)=[Pt] 88.06
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.34 42.04 26.99 37.92 48.47 51.78
Gas phase thermo for C[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-
CsHHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C) from Pt111
C3H4O3X(186) C3H4O3X(186) CC(=[Pt])OC(=O)O 88.06
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.19 74.46 25.30 34.06 45.81 50.18
Gas phase thermo for CC(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
C3H4O3X(187) C3H4O3X(187) CC(=O)C(=O)O.[Pt] 88.06
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.02 87.56 21.41 29.18 40.65 45.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-OdOsH)
C3H4O3(188) C3H4O3(188) CC(=O)OC=O 88.06
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.24 40.09 24.50 37.74 50.21 54.20
Gas phase thermo for C[C]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
C3H4O3X(189) C3H4O3X(189) CC(=[Pt])OOC=O 88.06
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.42 80.64 23.33 31.31 42.55 47.28
Gas phase thermo for CC(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
C3H4O3X(190) C3H4O3X(190) CC(=O)OC=O.[Pt] 88.06
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.07 80.46 22.60 31.30 43.91 49.68
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs)
C3H6O2(191) C3H6O2(191) CC(=O)CO 74.08
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.35 39.20 28.09 40.00 49.53 54.21
Gas phase thermo for C[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C) from Pt111
C3H6O2X(192) C3H6O2X(192) CC(=[Pt])OCO 74.08
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.16 51.63 24.00 33.10 45.91 51.68
Gas phase thermo for CC(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-
OdCsCs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
C3H6O2X(193) C3H6O2X(193) CC(=O)CO.[Pt] 74.08
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.63 30.06 17.09 25.23 34.92 40.16
Gas phase thermo for [CH]=C(C)[O] from Thermo library: DFT_QCI_thermo +
radical(C=C(C)OJ) + radical(Cds_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
C3H4OX(194) C3H4OX(194) CC(=O)C=[Pt] 56.06
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.63 40.20 17.45 26.60 39.17 44.99
Gas phase thermo for propen2oxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
C3H5OX(195) C3H5OX(195) CC(=O)C[Pt] 57.07
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.63 50.47 23.63 35.32 49.87 55.60
Gas phase thermo for CC(=O)C=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) +
group(Cd-Cd(CO)H) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
C4H5O2X(196) C4H5O2X(196) CC(=O)C([Pt])C=O 85.08
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.51 38.78 24.58 36.31 46.72 52.26
Gas phase thermo for CC([O])=C=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) +
group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + radical(C=C(C)OJ) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
C4H4O2X(197) C4H4O2X(197) CC(=O)C(=[Pt])C=O 84.07
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.11 30.10 16.54 23.49 31.32 35.13
Gas phase thermo for C=C(C)[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCsOs) +
group(CdJ2_singlet-Cds) + radical(C=C(C)OJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by
LSR (0.75C) from Pt111
C3H3OX(198) C3H3OX(198) CC(=O)C#[Pt] 55.06
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.98 70.90 17.50 25.44 38.37 44.72
Thermo library: DFT_QCI_thermo
C3H6O(199) C3H6O(199) CC(C)=O 58.08
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.72 32.04 23.77 31.95 43.02 48.19
Gas phase thermo for C[C]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
C3H6OX(200) C3H6OX(200) COC(C)=[Pt] 58.08
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.38 63.98 19.46 27.46 40.49 46.70
Gas phase thermo for acetone from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
C3H6OX(201) C3H6OX(201) CC(C)=O.[Pt] 58.08
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.82 82.65 24.79 34.77 49.87 56.22
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs)
C4H6O2(202) C4H6O2(202) CC(=O)C(C)=O 86.09
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.91 45.27 27.17 38.86 54.43 60.64
Gas phase thermo for C[C]OC(C)=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
Binding energy corrected by LSR (0.50C) from Pt111
C4H6O2X(203) C4H6O2X(203) CC(=O)OC(C)=[Pt] 86.09
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.22 75.73 26.65 36.90 51.80 58.18
Gas phase thermo for CC(=O)C(C)=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)Cs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
C4H6O2X(204) C4H6O2X(204) CC(=O)C(C)=O.[Pt] 86.09
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.89 29.48 17.88 24.40 32.66 36.17
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
C2H3O2X(205) C2H3O2X(205) O=CCO[Pt] 59.04
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.65 33.66 14.13 19.96 27.22 30.54
Gas phase thermo for [CH2]OO from Thermo library: DFT_QCI_thermo +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
OOC[Pt](206) OOC[Pt](206) OOC[Pt] 47.03
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.30 37.86 20.94 27.90 37.48 41.57
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from
Pt111
C2H3O3X(207) C2H3O3X(207) O=C(O)CO[Pt] 75.04
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.86 34.02 21.37 30.56 39.31 42.04
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
C2H3O3X(208) C2H3O3X(208) O=C(O)OC[Pt] 75.04
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.10 41.10 18.50 27.53 38.50 42.22
Gas phase thermo for [O]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
C2H3O3X(209) C2H3O3X(209) O=COCO[Pt] 75.04
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.99 41.95 19.10 29.94 41.61 45.51
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
C2H3O3X(210) C2H3O3X(210) O=COOC[Pt] 75.04
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.89 30.84 23.20 31.69 40.04 44.83
Gas phase thermo for HOCH2CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
OCCO[Pt](211) OCCO[Pt](211) OCCO[Pt] 61.06
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.73 33.30 23.57 30.67 39.44 43.95
Gas phase thermo for HOCH2OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
OCOC[Pt](212) OCOC[Pt](212) OCOC[Pt] 61.06
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.08 26.64 14.78 22.39 33.32 38.51
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111
CCO[Pt](213) CCO[Pt](213) CCO[Pt] 45.06
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.26 26.21 16.33 23.15 33.86 38.88
Gas phase thermo for CH3OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
COC[Pt](214) COC[Pt](214) COC[Pt] 45.06
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.97 37.72 23.16 32.52 45.11 50.31
Gas phase thermo for CH3COCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
C3H5O2X(215) C3H5O2X(215) CC(=O)CO[Pt] 73.07
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.65 37.26 21.53 31.39 45.42 50.99
Gas phase thermo for [CH2]OC(C)=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-
OdCsOs) + radical(CsJOC(O)C). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
C3H5O2X(216) C3H5O2X(216) CC(=O)OC[Pt] 73.07
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.88 54.42 9.89 13.26 18.94 21.89
Thermo library: DFT_QCI_thermo
C[O](217) C[O](217) C[O] 31.03
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.91 40.66 18.65 26.31 36.28 40.32
Gas phase thermo for COC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
C2H3O3X(218) C2H3O3X(218) COC(=O)O[Pt] 75.04
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.10 41.74 19.94 29.96 41.04 45.07
Gas phase thermo for COO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
C2H3O3X(219) C2H3O3X(219) COOC(=O)[Pt] 75.04
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.11 36.93 14.69 20.30 29.67 33.47
Gas phase thermo for [C-]=[O+]OC from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
COOC#[Pt](220) COOC#[Pt](220) COOC#[Pt] 59.04
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.03 28.06 16.20 20.79 27.28 30.30
Gas phase thermo for CH3OO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
COO[Pt](221) COO[Pt](221) COO[Pt] 47.03
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.75 29.98 18.03 26.01 34.91 38.92
Gas phase thermo for [CH]OOC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
C2H4O2X(222) C2H4O2X(222) COOC=[Pt] 60.05
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.73 67.11 14.59 19.36 26.77 30.44
Thermo library: DFT_QCI_thermo
COO(223) COO(223) COO 48.04
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.13 60.19 16.52 21.41 28.84 32.43
Gas phase thermo for CH3OOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
COO.[Pt](224) COO.[Pt](224) COO.[Pt] 48.04
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.54 40.87 20.53 28.84 38.63 43.70
Gas phase thermo for CH3OCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
COC(O)[Pt](225) COC(O)[Pt](225) COC(O)[Pt] 61.06
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.42 74.49 19.57 27.98 38.59 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
C2H4O3(226) C2H4O3(226) COC(=O)O 76.05
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.27 35.08 23.71 35.07 42.78 45.91
Gas phase thermo for COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
C2H4O3X(227) C2H4O3X(227) COOC(O)=[Pt] 76.05
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.51 45.66 20.95 29.80 40.56 44.57
Gas phase thermo for COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
C2H4O3X(228) C2H4O3X(228) COC(=O)O.[Pt] 76.05
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
C2H4O3(229) C2H4O3(229) COOC=O 76.05
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.89 68.58 21.74 31.43 43.27 47.34
Gas phase thermo for COOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
C2H4O3X(230) C2H4O3X(230) COOC=O.[Pt] 76.05
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.44 71.66 20.68 30.05 39.64 45.00
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH)
COCO(231) COCO(231) COCO 62.07
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.53 42.83 22.06 31.87 41.61 47.00
Gas phase thermo for COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
COCO.[Pt](232) COCO.[Pt](232) COCO.[Pt] 62.07
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.31 30.21 24.51 36.77 46.91 52.22
Gas phase thermo for COC=C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected
by LSR (0.25C) from Pt111
C3H5O2X(233) C3H5O2X(233) COC([Pt])C=O 73.07
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.07 37.95 23.70 33.96 42.45 47.00
Gas phase thermo for CO[C]=C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
Binding energy corrected by LSR (0.50C) from Pt111
C3H4O2X(234) C3H4O2X(234) COC(=[Pt])C=O 72.06
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.92 63.86 15.73 22.01 33.57 39.31
Thermo library: DFT_QCI_thermo
COC(235) COC(235) COC 46.07
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.01 35.03 17.12 23.83 35.54 41.32
Gas phase thermo for DME from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
COC.[Pt](236) COC.[Pt](236) COC.[Pt] 46.07
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.99 77.72 19.75 28.92 44.56 51.42
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
C3H6O2(237) C3H6O2(237) COC(C)=O 74.08
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.06 38.07 24.67 35.77 49.59 55.00
Gas phase thermo for C[C]OOC from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
C3H6O2X(238) C3H6O2X(238) COOC(C)=[Pt] 74.08
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.08 48.89 21.13 30.74 46.53 53.43
Gas phase thermo for COC(C)=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
C3H6O2X(239) C3H6O2X(239) COC(C)=O.[Pt] 74.08
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.73 25.09 19.86 28.57 40.69 46.12
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111
COCO[Pt](240) COCO[Pt](240) COCO[Pt] 61.06
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.64 38.68 18.72 27.36 39.32 44.94
Gas phase thermo for [CH2]OOC from Thermo library: DFT_QCI_thermo +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
COOC[Pt](241) COOC[Pt](241) COOC[Pt] 61.06
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
COOC(242) COOC(242) COOC 62.07
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.54 65.30 21.31 28.94 40.89 46.80
Gas phase thermo for CH3OOCH3 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
COOC.[Pt](243) COOC.[Pt](243) COOC.[Pt] 62.07
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.93 50.71 20.13 26.58 35.01 38.63
Gas phase thermo for [O]C(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
C2H3O3X(244) C2H3O3X(244) O=CC(O)O[Pt] 75.04
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.11 44.09 16.55 19.69 29.02 32.01
Gas phase thermo for [O]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
OC(O)O[Pt](245) OC(O)O[Pt](245) OC(O)O[Pt] 63.03
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.54 43.65 19.54 24.04 31.74 34.66
Gas phase thermo for O[CH]OO from Thermo library: DFT_QCI_thermo +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
OOC(O)[Pt](246) OOC(O)[Pt](246) OOC(O)[Pt] 63.03
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-185.98 56.30 23.34 31.25 41.12 44.98
Gas phase thermo for [O]C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
C2H3O4X(247) C2H3O4X(247) O=C(O)C(O)O[Pt] 91.04
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-184.01 51.40 24.45 34.51 43.53 46.67
Gas phase thermo for O=C(O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
C2H3O4X(248) C2H3O4X(248) O=C(O)OC(O)[Pt] 91.04
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-177.68 56.08 20.47 27.53 40.44 44.66
Gas phase thermo for [O]C(O)OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
C2H3O4X(249) C2H3O4X(249) O=COC(O)O[Pt] 91.04
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.09 52.40 24.67 35.94 46.12 49.45
Gas phase thermo for O=COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
C2H3O4X(250) C2H3O4X(250) O=COOC(O)[Pt] 91.04
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.44 55.18 23.96 31.36 42.29 47.34
Gas phase thermo for [O]C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
OCC(O)O[Pt](251) OCC(O)O[Pt](251) OCC(O)O[Pt] 77.06
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.03 48.56 25.56 36.58 44.62 49.09
Gas phase thermo for O[CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from
Pt111
OCOC(O)[Pt](252) OCOC(O)[Pt](252) OCOC(O)[Pt] 77.06
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.96 44.46 19.66 26.74 37.91 42.90
Gas phase thermo for CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
CC(O)O[Pt](253) CC(O)O[Pt](253) CC(O)O[Pt] 61.06
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.28 58.91 25.52 34.68 46.96 52.48
Gas phase thermo for CC(=O)C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)HHH) +
group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
C3H5O3X(254) C3H5O3X(254) CC(=O)C(O)O[Pt] 89.07
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-140.58 54.63 24.62 35.45 49.43 55.54
Gas phase thermo for CC(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
C3H5O3X(255) C3H5O3X(255) CC(=O)OC(O)[Pt] 89.07
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.45 52.94 21.46 27.18 41.52 46.54
Gas phase thermo for COC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
COC(O)O[Pt](256) COC(O)O[Pt](256) COC(O)O[Pt] 77.06
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.90 50.39 24.86 33.94 45.60 50.22
Gas phase thermo for COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
COOC(O)[Pt](257) COOC(O)[Pt](257) COOC(O)[Pt] 77.06
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.17 65.38 13.34 17.55 21.95 23.43
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ)
CHO3(258) CHO3(258) [O]C(=O)O 61.02
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-223.06 56.21 24.98 32.96 38.34 39.37
Gas phase thermo for [O]C(=O)OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) +
group(Cds-OdOsOs) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
C2HO5X(259) C2HO5X(259) O=C(O)OC(=O)O[Pt] 105.03
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-193.40 49.48 24.41 38.36 47.60 49.54
Gas phase thermo for O=[C]OOC(=O)O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) +
group(Cds-OdOsOs) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
C2HO5X(260) C2HO5X(260) O=C(O)OOC(=O)[Pt] 105.03
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-225.60 44.10 19.47 27.56 35.67 37.17
Gas phase thermo for [C-]=[O+]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(O2s-(Cds-O2d)H) +
group(Cds-OdOsOs) + group(C2dc-O4dcH) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (0.75C) from Pt111
C2HO4X(261) C2HO4X(261) O=C(O)OOC#[Pt] 89.03
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.03 36.18 23.95 28.81 30.47 31.78
Gas phase thermo for [O]OC(=O)O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Os-CdOd)H) +
group(Cds-OdOsOs) + radical(C(=O)OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*OR) Binding energy corrected by LSR
(0.50O) from Pt111
CHO4X(262) CHO4X(262) O=C(O)OO[Pt] 77.02
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.22 38.97 23.04 35.02 43.12 44.77
Gas phase thermo for [CH]OOC(=O)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
C2H2O4X(263) C2H2O4X(263) O=C(O)OOC=[Pt] 90.03
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.96 72.31 21.89 27.65 31.32 32.72
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-(Os-CdOd)H) + group(Cds-OdOsOs)
CH2O4(264) CH2O4(264) O=C(O)OO 78.02
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.96 39.17 22.58 29.26 33.54 34.69
Gas phase thermo for O=C(O)OO from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Os-CdOd)H) +
group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2CR)*) Binding energy corrected by LSR () from Pt111
CH2O4X(265) CH2O4X(265) O=C(O)OO.[Pt] 78.02
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-224.57 88.67 25.90 34.63 40.65 41.62
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-
OdOsOs)
C2H2O5(266) C2H2O5(266) O=C(O)OC(=O)O 106.03
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.58 42.82 28.18 43.47 49.35 50.37
Gas phase thermo for O=C(O)OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
C2H2O5X(267) C2H2O5X(267) O=C(O)OOC(O)=[Pt] 106.03
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-225.57 55.53 26.46 36.40 42.62 43.75
Gas phase thermo for O=C(O)OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) +
group(Cds-OdOsOs) + group(Cds-OdOsOs). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR
() from Pt111
C2H2O5X(268) C2H2O5X(268) O=C(O)OC(=O)O.[Pt] 106.03
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-197.80 83.23 24.25 37.80 47.72 49.82
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-
OdOsH)
C2H2O5(269) C2H2O5(269) O=COOC(=O)O 106.03
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-198.80 50.09 24.81 39.57 49.70 51.95
Gas phase thermo for O=COOC(=O)O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) +
group(Cds-OdOsOs) + group(Cds-OdOsH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR2CR)*) Binding energy corrected by LSR
() from Pt111
C2H2O5X(270) C2H2O5X(270) O=COOC(=O)O.[Pt] 106.03
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.78 80.52 24.70 36.43 44.79 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
C2H4O4(271) C2H4O4(271) O=C(O)OCO 92.05
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.18 73.60 26.65 38.46 46.87 50.18
Gas phase thermo for O=C(O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
C2H4O4X(272) C2H4O4X(272) O=C(O)OCO.[Pt] 92.05
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-199.23 42.05 29.48 42.49 51.24 54.08
Gas phase thermo for [O]C=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + radical(C=COJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
C3H3O4X(273) C3H3O4X(273) O=CC([Pt])OC(=O)O 103.05
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.99 49.78 28.67 39.68 46.79 48.86
Gas phase thermo for [O]C=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + radical(C=COJ) +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
C3H2O4X(274) C3H2O4X(274) O=CC(=[Pt])OC(=O)O 102.05
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-181.14 93.28 26.11 35.54 46.67 50.46
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-
OdOsOs)
C3H4O4(275) C3H4O4(275) CC(=O)OC(=O)O 104.06
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.36 45.81 29.13 44.17 56.12 59.48
Gas phase thermo for C[C]OOC(=O)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
C3H4O4X(276) C3H4O4X(276) CC(=[Pt])OOC(=O)O 104.06
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-183.54 86.36 27.99 37.66 48.61 52.49
Gas phase thermo for CC(=O)OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) +
group(Cds-OdCsOs) + group(Cds-OdOsOs). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR
() from Pt111
C3H4O4X(277) C3H4O4X(277) CC(=O)OC(=O)O.[Pt] 104.06
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.22 46.82 23.13 33.97 44.40 47.50
Gas phase thermo for [O]COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
C2H3O4X(278) C2H3O4X(278) O=C(O)OCO[Pt] 91.04
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.11 47.67 23.73 36.37 47.52 50.79
Gas phase thermo for [CH2]OOC(=O)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(CsJOOC). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
C2H3O4X(279) C2H3O4X(279) O=C(O)OOC[Pt] 91.04
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.61 81.22 24.42 35.84 47.08 50.63
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
C2H4O4(280) C2H4O4(280) COOC(=O)O 92.05
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.01 74.30 26.37 37.87 49.16 52.62
Gas phase thermo for COOC(=O)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsHHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
C2H4O4X(281) C2H4O4X(281) COOC(=O)O.[Pt] 92.05
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-233.80 61.81 25.07 33.83 46.61 49.71
Gas phase thermo for [O]C(O)OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H)
+ group(Cs-OsOsOsH) + group(Cds-OdOsOs) + radical(OCOJ). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
C2H3O5X(282) C2H3O5X(282) O=C(O)OC(O)O[Pt] 107.04
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-185.20 58.13 29.30 42.37 52.03 54.73
Gas phase thermo for O=C(O)OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
C2H3O5X(283) C2H3O5X(283) O=C(O)OOC(O)[Pt] 107.04
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-253.92 88.96 28.89 44.24 53.63 55.10
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) +
group(Cds-OdOsOs) + group(Cds-OdOsOs)
C2H2O6(284) C2H2O6(284) O=C(O)OOC(=O)O 122.03
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-254.92 55.82 29.44 46.00 55.61 57.23
Gas phase thermo for O=C(O)OOC(=O)O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2CR)*)
Binding energy corrected by LSR () from Pt111
C2H2O6X(285) C2H2O6X(285) O=C(O)OOC(=O)O.[Pt] 122.03
5.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
O2(5) O2(5) [O][O] 32.00

Reactions (866)

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Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
2. site(3) + site(3) + O2(5) OX(6) + OX(6) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
Sticking Coefficient +0.01+0.01+0.01+0.01
StickingCoefficient(A=0.0436, n=-0.206, Ea=(1500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -108.13
S298 (cal/mol*K) = -42.36
G298 (kcal/mol) = -95.51
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: O2(5), OX(6); site(3), OX(6); site(3), OX(6); site(3)+site(3)+O2(5)<=>OX(6)+OX(6) 4.360e-02 -0.206 0.359 STICK
12. site(3) + [H](16) HX(4) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [H;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -58.69
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -50.82
! Template reaction: Surface_Adsorption_Single ! Flux pairs: [H](16), HX(4); site(3), HX(4); ! Estimated using template [Adsorbate;VacantSite] for rate rule [H;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single site(3)+[H](16)<=>HX(4) 8.500e-01 0.000 0.000 STICK
18. site(3) + site(3) + C2O2(19) OCX(8) + OCX(8) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -139.58
S298 (cal/mol*K) = -72.20
G298 (kcal/mol) = -118.06
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2O2(19), OCX(8); site(3), OCX(8); site(3), OCX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+C2O2(19)<=>OCX(8)+OCX(8) 1.000e-02 0.000 10.000 STICK
19. site(3) + C2O2X(20) OCX(8) + OCX(8) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -131.64
S298 (cal/mol*K) = -51.72
G298 (kcal/mol) = -116.23
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2O2X(20), OCX(8); C2O2X(20), OCX(8); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW site(3)+C2O2X(20)<=>OCX(8)+OCX(8) 3.282000e+20 0.000 57.651
23. site(3) + O2X(21) OX(6) + OX(6) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -122.74
S298 (cal/mol*K) = -21.88
G298 (kcal/mol) = -116.22
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: O2X(21), OX(6); O2X(21), OX(6); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW site(3)+O2X(21)<=>OX(6)+OX(6) 3.282000e+20 0.000 57.651
28. site(3) + CHO(22) CXHO(13) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [CH=O;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -60.48
S298 (cal/mol*K) = -36.71
G298 (kcal/mol) = -49.53
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO(22), CXHO(13); site(3), CXHO(13); ! Estimated using template [Adsorbate;VacantSite] for rate rule [CH=O;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single site(3)+CHO(22)<=>CXHO(13) 8.500e-01 0.000 0.000 STICK
29. CO2(1) + CXHO(13) C2HO3X(23) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(163.034,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 38.97
S298 (cal/mol*K) = -26.29
G298 (kcal/mol) = 46.80
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2HO3X(23); CXHO(13), C2HO3X(23); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(1)+CXHO(13)<=>C2HO3X(23) 1.000e-01 0.000 38.966 STICK
30. CO2(1) + CXHO(13) C2HO3X(24) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(153.896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 152.7 to 153.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.50
S298 (cal/mol*K) = -22.94
G298 (kcal/mol) = 43.34
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2HO3X(24); CXHO(13), C2HO3X(24); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 152.7 to 153.9 kJ/mol to match endothermicity of reaction. CO2(1)+CXHO(13)<=>C2HO3X(24) 1.000e-01 0.000 36.782 STICK
31. site(3) + site(3) + CH2O(25) HX(4) + CXHO(13) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -30.74
S298 (cal/mol*K) = -34.33
G298 (kcal/mol) = -20.51
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O(25), CXHO(13); site(3), HX(4); site(3), HX(4); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+CH2O(25)<=>HX(4)+CXHO(13) 1.500e-02 0.000 1.195 STICK
36. site(3) + C2HO2X(28) OCX(8) + CXHO(13) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -35.54
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -34.26
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO2X(28), CXHO(13); C2HO2X(28), OCX(8); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2HO2X(28)<=>OCX(8)+CXHO(13) 7.359755e+22 -0.106 6.489
37. OCX(8) + CXHO(13) site(3) + C2HO2X(29) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+4.7+9.0+11.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(246.004,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 58.80
S298 (cal/mol*K) = -43.73
G298 (kcal/mol) = 71.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CXHO(13), C2HO2X(29); OCX(8), C2HO2X(29); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OCX(8)+CXHO(13)<=>site(3)+C2HO2X(29) 3.799000e+21 0.000 58.796
40. CO2X(11) + CXHO(13) site(3) + C2HO3X(23) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+7.7+11.2+12.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(199.229,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 47.62
S298 (cal/mol*K) = 0.43
G298 (kcal/mol) = 47.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CXHO(13), C2HO3X(23); CO2X(11), C2HO3X(23); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+CXHO(13)<=>site(3)+C2HO3X(23) 1.243000e+22 0.000 47.617
41. CO2X(11) + CXHO(13) site(3) + C2HO3X(24) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+9.5+12.7+14.3
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(188.911,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 45.15
S298 (cal/mol*K) = 3.78
G298 (kcal/mol) = 44.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CXHO(13), C2HO3X(24); CO2X(11), C2HO3X(24); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+CXHO(13)<=>site(3)+C2HO3X(24) 6.250000e+24 -0.475 45.151
46. site(3) + site(3) + C2H2O2(30) CXHO(13) + CXHO(13) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -49.70
S298 (cal/mol*K) = -30.96
G298 (kcal/mol) = -40.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O2(30), CXHO(13); site(3), CXHO(13); site(3), CXHO(13); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H2O2(30)<=>CXHO(13)+CXHO(13) 1.500e-02 0.000 1.195 STICK
47. CXHO(13) + CXHO(13) site(3) + C2H2O2X(31) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+4.8+8.8+10.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(231.161,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 56.41
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CXHO(13), C2H2O2X(31); CXHO(13), C2H2O2X(31); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CXHO(13)+CXHO(13)<=>site(3)+C2H2O2X(31) 7.620000e+20 0.000 55.249
48. site(3) + C2H2O2X(32) CXHO(13) + CXHO(13) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.80
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -33.81
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O2X(32), CXHO(13); C2H2O2X(32), CXHO(13); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H2O2X(32)<=>CXHO(13)+CXHO(13) 3.562000e+21 0.000 37.589
49. site(3) + [OH](33) HOX(10) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-H;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -56.36
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -45.87
! Template reaction: Surface_Adsorption_Single ! Flux pairs: [OH](33), HOX(10); site(3), HOX(10); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-H;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single site(3)+[OH](33)<=>HOX(10) 8.500e-01 0.000 0.000 STICK
51. HOX(10) + CO2(1) CHO3X(35) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(321.949,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 76.95
S298 (cal/mol*K) = -26.28
G298 (kcal/mol) = 84.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), CHO3X(35); HOX(10), CHO3X(35); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HOX(10)+CO2(1)<=>CHO3X(35) 1.000e-01 0.000 76.948 STICK
57. HOX(10) + OCX(8) site(3) + OOC#[Pt](38) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -10.73
S298 (cal/mol*K) = -9.26
G298 (kcal/mol) = -7.97
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOX(10), OOC#[Pt](38); OCX(8), OOC#[Pt](38); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HOX(10)+OCX(8)<=>site(3)+OOC#[Pt](38) 3.799000e+21 0.000 52.117
58. site(3) + OO[Pt](39) OX(6) + HOX(10) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -61.45
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -59.56
! Template reaction: Surface_Dissociation ! Flux pairs: OO[Pt](39), HOX(10); OO[Pt](39), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+OO[Pt](39)<=>OX(6)+HOX(10) 1.178581e+22 0.000 42.547
60. HOX(10) + CO2X(11) site(3) + CHO3X(35) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9+0.7+6.8+9.9
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(358.144,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 85.60
S298 (cal/mol*K) = 0.44
G298 (kcal/mol) = 85.47
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOX(10), CHO3X(35); CO2X(11), CHO3X(35); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW HOX(10)+CO2X(11)<=>site(3)+CHO3X(35) 6.250000e+24 -0.475 85.599
66. site(3) + site(3) + CH2O2(40) HOX(10) + CXHO(13) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -7.34
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 2.76
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O2(40), CXHO(13); site(3), HOX(10); site(3), HOX(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+CH2O2(40)<=>HOX(10)+CXHO(13) 7.500e-03 0.000 1.195 STICK
67. HOX(10) + CXHO(13) site(3) + CH2O2X(41) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.7-2.9+3.7+7.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(378.539,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 90.47
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = 90.69
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOX(10), CH2O2X(41); CXHO(13), CH2O2X(41); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HOX(10)+CXHO(13)<=>site(3)+CH2O2X(41) 7.620000e+20 0.000 90.473
70. site(3) + site(3) + OO(43) HOX(10) + HOX(10) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -62.89
S298 (cal/mol*K) = -38.23
G298 (kcal/mol) = -51.50
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OO(43), HOX(10); site(3), HOX(10); site(3), HOX(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+OO(43)<=>HOX(10)+HOX(10) 1.500e-02 0.000 1.195 STICK
71. site(3) + OO.[Pt](44) HOX(10) + HOX(10) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -47.47
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -44.30
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: OO.[Pt](44), HOX(10); OO.[Pt](44), HOX(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+OO.[Pt](44)<=>HOX(10)+HOX(10) 3.562000e+21 0.000 37.589
74. OX(6) + O.[Pt](37) HX(4) + OO[Pt](39) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6+4.7+9.8+12.4
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(294.286,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 70.34
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = 72.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: O.[Pt](37), OO[Pt](39); OX(6), HX(4); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+O.[Pt](37)<=>HX(4)+OO[Pt](39) 4.782614e+24 -0.188 70.336
78. O.[Pt](37) + CO2X(11) HX(4) + CHO3X(35) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.3-6.3+0.8+4.4
SurfaceArrhenius(A=(4.14775e+10,'m^2/(mol*s)'), n=1.24904, Ea=(395.33,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 94.49
S298 (cal/mol*K) = -12.36
G298 (kcal/mol) = 98.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2X(11), CHO3X(35); O.[Pt](37), HX(4); ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW O.[Pt](37)+CO2X(11)<=>HX(4)+CHO3X(35) 4.147749e+14 1.249 94.486
81. HX(4) + OO.[Pt](44) HOX(10) + O.[Pt](37) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -117.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -56.36
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = -57.00
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: OO.[Pt](44), O.[Pt](37); HX(4), HOX(10); ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -117.9 to 0.0 kJ/mol. HX(4)+OO.[Pt](44)<=>HOX(10)+O.[Pt](37) 2.000000e+17 0.000 0.000
87. OO[Pt](39) + CX(9) OX(6) + OC#[Pt](18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -89.74
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -87.75
! Template reaction: Surface_Abstraction ! Flux pairs: CX(9), OC#[Pt](18); OO[Pt](39), OX(6); ! Estimated using template [C$*;Donating] for rate rule [C$*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction OO[Pt](39)+CX(9)<=>OX(6)+OC#[Pt](18) 2.430000e+21 -0.312 28.418
89. CO2X(11) + OC#[Pt](18) CX(9) + CHO3X(35) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.2-8.3-0.0+4.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(476.497,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 113.89
S298 (cal/mol*K) = 0.78
G298 (kcal/mol) = 113.65
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2X(11), CHO3X(35); OC#[Pt](18), CX(9); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+OC#[Pt](18)<=>CX(9)+CHO3X(35) 3.628000e+20 0.000 113.886
92. site(3) + C2H2O2X(45) CXHO(13) + OC#[Pt](18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -51.90
S298 (cal/mol*K) = -10.72
G298 (kcal/mol) = -48.71
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X(45), CXHO(13); C2H2O2X(45), OC#[Pt](18); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H2O2X(45)<=>CXHO(13)+OC#[Pt](18) 7.359755e+22 -0.106 6.489
94. OO.[Pt](44) + CX(9) HOX(10) + OC#[Pt](18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [HO-OH;*$C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -75.76
S298 (cal/mol*K) = -10.97
G298 (kcal/mol) = -72.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CX(9), OC#[Pt](18); OO.[Pt](44), HOX(10); ! Estimated using template [O-R;*C] for rate rule [HO-OH;*$C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OO.[Pt](44)+CX(9)<=>HOX(10)+OC#[Pt](18) 2.073936e+17 0.937 29.088
95. site(3) + CH2O2X(46) HOX(10) + OC#[Pt](18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -28.05
S298 (cal/mol*K) = -0.08
G298 (kcal/mol) = -28.02
! Template reaction: Surface_Dissociation ! Flux pairs: CH2O2X(46), HOX(10); CH2O2X(46), OC#[Pt](18); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation site(3)+CH2O2X(46)<=>HOX(10)+OC#[Pt](18) 2.920000e+24 -0.213 12.978
97. O.[Pt](37) + OC#[Pt](18) HX(4) + CH2O2X(46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+8.1+10.9+12.4
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(154.533,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 36.93
S298 (cal/mol*K) = -12.72
G298 (kcal/mol) = 40.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OC#[Pt](18), CH2O2X(46); O.[Pt](37), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](37)+OC#[Pt](18)<=>HX(4)+CH2O2X(46) 2.073936e+17 0.937 36.934
98. CX(9) + CH2O2X(46) OC#[Pt](18) + OC#[Pt](18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -56.33
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -56.21
! Template reaction: Surface_Abstraction ! Flux pairs: CX(9), OC#[Pt](18); CH2O2X(46), OC#[Pt](18); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(9)+CH2O2X(46)<=>OC#[Pt](18)+OC#[Pt](18) 4.860000e+21 -0.312 28.418
104. site(3) + site(3) + C2H2O2(48) OCX(8) + CH2OX(26) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -68.32
S298 (cal/mol*K) = -43.25
G298 (kcal/mol) = -55.44
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2H2O2(48), CH2OX(26); site(3), OCX(8); site(3), OCX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+C2H2O2(48)<=>OCX(8)+CH2OX(26) 1.000e-02 0.000 10.000 STICK
105. site(3) + C2H2O2X(49) OCX(8) + CH2OX(26) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -67.32
S298 (cal/mol*K) = -10.11
G298 (kcal/mol) = -64.31
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2H2O2X(49), CH2OX(26); C2H2O2X(49), OCX(8); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW site(3)+C2H2O2X(49)<=>OCX(8)+CH2OX(26) 3.282000e+20 0.000 57.651
106. OO[Pt](39) + CHX(12) OX(6) + CH2OX(26) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.67
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -60.67
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(12), CH2OX(26); OO[Pt](39), OX(6); ! Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction OO[Pt](39)+CHX(12)<=>OX(6)+CH2OX(26) 4.400000e+22 0.101 10.134
107. site(3) + site(3) + CH2O2(40) OX(6) + CH2OX(26) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.005, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -7.45
S298 (cal/mol*K) = -42.02
G298 (kcal/mol) = 5.08
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: CH2O2(40), CH2OX(26); site(3), OX(6); site(3), OX(6); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+CH2O2(40)<=>OX(6)+CH2OX(26) 5.000e-03 0.000 10.000 STICK
111. CO2X(11) + CH2OX(26) CHX(12) + CHO3X(35) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.0-2.2+4.1+7.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(359.086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 85.82
S298 (cal/mol*K) = -2.51
G298 (kcal/mol) = 86.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2X(11), CHO3X(35); CH2OX(26), CHX(12); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+CH2OX(26)<=>CHX(12)+CHO3X(35) 3.628000e+20 0.000 85.824
116. site(3) + C2H3O2X(50) CXHO(13) + CH2OX(26) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.1+16.3+17.0+17.4
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(43.2296,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 41.0 to 43.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.79
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = 8.83
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(50), CXHO(13); C2H3O2X(50), CH2OX(26); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 41.0 to 43.2 kJ/mol to match endothermicity of reaction. site(3)+C2H3O2X(50)<=>CXHO(13)+CH2OX(26) 7.359755e+22 -0.106 10.332
118. OO.[Pt](44) + CHX(12) HOX(10) + CH2OX(26) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [HO-OH;*#CH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -47.69
S298 (cal/mol*K) = -7.68
G298 (kcal/mol) = -45.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHX(12), CH2OX(26); OO.[Pt](44), HOX(10); ! Estimated using template [O-R;*C] for rate rule [HO-OH;*#CH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OO.[Pt](44)+CHX(12)<=>HOX(10)+CH2OX(26) 2.073936e+17 0.937 29.088
119. site(3) + OC(O)[Pt](51) HOX(10) + CH2OX(26) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-OH;VacantSite Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.57
S298 (cal/mol*K) = -11.32
G298 (kcal/mol) = 1.80
! Template reaction: Surface_Dissociation ! Flux pairs: OC(O)[Pt](51), HOX(10); OC(O)[Pt](51), CH2OX(26); ! From training reaction 4 used for C-OH;VacantSite ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation site(3)+OC(O)[Pt](51)<=>HOX(10)+CH2OX(26) 2.920000e+24 -0.213 12.978
121. O.[Pt](37) + CH2OX(26) HX(4) + OC(O)[Pt](51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.46
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = 10.90
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(26), OC(O)[Pt](51); O.[Pt](37), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](37)+CH2OX(26)<=>HX(4)+OC(O)[Pt](51) 2.073936e+17 0.937 29.088
122. CHX(12) + CH2O2X(46) OC#[Pt](18) + CH2OX(26) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.27
S298 (cal/mol*K) = 2.87
G298 (kcal/mol) = -29.13
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(12), CH2OX(26); CH2O2X(46), OC#[Pt](18); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(12)+CH2O2X(46)<=>OC#[Pt](18)+CH2OX(26) 8.800000e+22 0.101 10.134
123. CX(9) + OC(O)[Pt](51) OC#[Pt](18) + CH2OX(26) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.86
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -26.39
! Template reaction: Surface_Abstraction ! Flux pairs: CX(9), OC#[Pt](18); OC(O)[Pt](51), CH2OX(26); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(9)+OC(O)[Pt](51)<=>OC#[Pt](18)+CH2OX(26) 4.860000e+21 -0.312 28.418
125. CH2OX(26) + CH2OX(26) CHX(12) + OC(O)[Pt](51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 1.80
S298 (cal/mol*K) = 8.37
G298 (kcal/mol) = -0.70
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(26), CHX(12); CH2OX(26), OC(O)[Pt](51); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2OX(26)+CH2OX(26)<=>CHX(12)+OC(O)[Pt](51) 1.390000e+21 0.101 4.541
128. site(3) + site(3) + C2H4O2(52) CH2OX(26) + CH2OX(26) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -18.89
S298 (cal/mol*K) = -40.53
G298 (kcal/mol) = -6.81
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2H4O2(52), CH2OX(26); site(3), CH2OX(26); site(3), CH2OX(26); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+C2H4O2(52)<=>CH2OX(26)+CH2OX(26) 1.000e-02 0.000 10.000 STICK
129. site(3) + C2H4O2X(53) CH2OX(26) + CH2OX(26) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -17.89
S298 (cal/mol*K) = -7.39
G298 (kcal/mol) = -15.69
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2H4O2X(53), CH2OX(26); C2H4O2X(53), CH2OX(26); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW site(3)+C2H4O2X(53)<=>CH2OX(26)+CH2OX(26) 3.282000e+20 0.000 57.651
130. site(3) + CHO2(54) HOCXO(14) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -65.83
S298 (cal/mol*K) = -36.70
G298 (kcal/mol) = -54.90
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(54), HOCXO(14); site(3), HOCXO(14); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single site(3)+CHO2(54)<=>HOCXO(14) 8.500e-01 0.000 0.000 STICK
132. CO2(1) + HOCXO(14) C2HO4X(55) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(154.141,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 36.84
S298 (cal/mol*K) = -27.21
G298 (kcal/mol) = 44.95
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2HO4X(55); HOCXO(14), C2HO4X(55); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(1)+HOCXO(14)<=>C2HO4X(55) 1.000e-01 0.000 36.841 STICK
133. CO2(1) + HOCXO(14) C2HO4X(56) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(165.623,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 39.58
S298 (cal/mol*K) = -23.92
G298 (kcal/mol) = 46.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2HO4X(56); HOCXO(14), C2HO4X(56); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(1)+HOCXO(14)<=>C2HO4X(56) 1.000e-01 0.000 39.585 STICK
134. site(3) + site(3) + CH2O2(40) HX(4) + HOCXO(14) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -25.63
S298 (cal/mol*K) = -34.94
G298 (kcal/mol) = -15.22
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O2(40), HOCXO(14); site(3), HX(4); site(3), HX(4); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+CH2O2(40)<=>HX(4)+HOCXO(14) 7.500e-03 0.000 1.195 STICK
135. HX(4) + HOCXO(14) site(3) + CH2O2X(46) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+6.6+10.0+11.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(196.466,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 46.96
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = 48.63
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HX(4), CH2O2X(46); HOCXO(14), CH2O2X(46); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta HX(4)+HOCXO(14)<=>site(3)+CH2O2X(46) 7.620000e+20 0.000 46.956
138. OCX(8) + OOC#[Pt](38) OCX(8) + HOCXO(14) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+8.8+11.7+13.2
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(166.045,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 9.34
S298 (cal/mol*K) = 14.76
G298 (kcal/mol) = 4.94
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: OOC#[Pt](38), HOCXO(14); OCX(8), OCX(8); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OCX(8)+OOC#[Pt](38)<=>OCX(8)+HOCXO(14) 3.200000e+21 0.000 39.686
139. site(3) + C2HO3X(57) OCX(8) + HOCXO(14) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -36.03
S298 (cal/mol*K) = -4.44
G298 (kcal/mol) = -34.71
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO3X(57), HOCXO(14); C2HO3X(57), OCX(8); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2HO3X(57)<=>OCX(8)+HOCXO(14) 7.359755e+22 -0.106 6.489
140. OCX(8) + HOCXO(14) site(3) + C2HO3X(58) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.7+0.4+6.1+9.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(328.511,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 78.52
S298 (cal/mol*K) = -20.47
G298 (kcal/mol) = 84.62
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCXO(14), C2HO3X(58); OCX(8), C2HO3X(58); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OCX(8)+HOCXO(14)<=>site(3)+C2HO3X(58) 3.799000e+21 0.000 78.516
141. OO[Pt](39) + OCX(8) OX(6) + HOCXO(14) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -62.84
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = -62.59
! Template reaction: Surface_Abstraction ! Flux pairs: OCX(8), HOCXO(14); OO[Pt](39), OX(6); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction OO[Pt](39)+OCX(8)<=>OX(6)+HOCXO(14) 1.390000e+21 0.101 4.541
143. CO2X(11) + HOCXO(14) site(3) + C2HO4X(55) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+8.2+11.5+13.1
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(190.336,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 45.49
S298 (cal/mol*K) = -0.48
G298 (kcal/mol) = 45.64
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCXO(14), C2HO4X(55); CO2X(11), C2HO4X(55); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+HOCXO(14)<=>site(3)+C2HO4X(55) 1.243000e+22 0.000 45.491
144. CO2X(11) + HOCXO(14) site(3) + C2HO4X(56) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+8.8+12.3+14.0
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(201.818,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 48.24
S298 (cal/mol*K) = 2.81
G298 (kcal/mol) = 47.40
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCXO(14), C2HO4X(56); CO2X(11), C2HO4X(56); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+HOCXO(14)<=>site(3)+C2HO4X(56) 6.250000e+24 -0.475 48.236
146. CO2X(11) + HOCXO(14) OCX(8) + CHO3X(35) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.5-2.5+3.9+7.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(363.946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 86.99
S298 (cal/mol*K) = -5.06
G298 (kcal/mol) = 88.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCXO(14), CHO3X(35); CO2X(11), OCX(8); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+HOCXO(14)<=>OCX(8)+CHO3X(35) 3.628000e+20 0.000 86.985
147. OCX(8) + CH2O2X(41) CXHO(13) + HOCXO(14) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -91.86
S298 (cal/mol*K) = 6.22
G298 (kcal/mol) = -93.71
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(41), HOCXO(14); OCX(8), CXHO(13); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OCX(8)+CH2O2X(41)<=>CXHO(13)+HOCXO(14) 3.200000e+21 0.000 0.000
148. OCX(8) + CH2O2X(46) CXHO(13) + HOCXO(14) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+17.2+17.4+17.5
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(11.1261,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -30.05
S298 (cal/mol*K) = 12.17
G298 (kcal/mol) = -33.67
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(46), HOCXO(14); OCX(8), CXHO(13); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta OCX(8)+CH2O2X(46)<=>CXHO(13)+HOCXO(14) 6.400000e+21 0.000 2.659
152. site(3) + site(3) + C2H2O3(59) CXHO(13) + HOCXO(14) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -48.40
S298 (cal/mol*K) = -32.64
G298 (kcal/mol) = -38.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(59), HOCXO(14); site(3), CXHO(13); site(3), CXHO(13); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H2O3(59)<=>CXHO(13)+HOCXO(14) 1.500e-02 0.000 1.195 STICK
153. CXHO(13) + HOCXO(14) site(3) + C2H2O3X(60) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+4.1+8.3+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(245.302,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 58.63
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 60.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCXO(14), C2H2O3X(60); CXHO(13), C2H2O3X(60); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CXHO(13)+HOCXO(14)<=>site(3)+C2H2O3X(60) 7.620000e+20 0.000 58.629
154. CXHO(13) + HOCXO(14) site(3) + C2H2O3X(61) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.1+5.4+9.2+11.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(219.886,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 52.55
S298 (cal/mol*K) = -9.93
G298 (kcal/mol) = 55.51
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CXHO(13), C2H2O3X(61); HOCXO(14), C2H2O3X(61); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CXHO(13)+HOCXO(14)<=>site(3)+C2H2O3X(61) 7.620000e+20 0.000 52.554
155. site(3) + C2H2O3X(62) CXHO(13) + HOCXO(14) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -35.50
S298 (cal/mol*K) = -11.73
G298 (kcal/mol) = -32.00
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O3X(62), HOCXO(14); C2H2O3X(62), CXHO(13); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H2O3X(62)<=>CXHO(13)+HOCXO(14) 3.562000e+21 0.000 37.589
156. OX(6) + CH2O2X(46) HOX(10) + HOCXO(14) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [O-H;O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -33.80
S298 (cal/mol*K) = 10.04
G298 (kcal/mol) = -36.79
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(46), HOCXO(14); OX(6), HOX(10); ! Exact match found for rate rule [O-H;O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta OX(6)+CH2O2X(46)<=>HOX(10)+HOCXO(14) 6.400000e+21 0.000 0.000
157. OO.[Pt](44) + OCX(8) HOX(10) + HOCXO(14) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [HO-OH;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -48.86
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -47.33
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCX(8), HOCXO(14); OO.[Pt](44), HOX(10); ! Estimated using template [O-R;*=C=R] for rate rule [HO-OH;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OO.[Pt](44)+OCX(8)<=>HOX(10)+HOCXO(14) 2.073936e+17 0.937 29.088
159. site(3) + site(3) + CH2O3(63) HOX(10) + HOCXO(14) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -10.78
S298 (cal/mol*K) = -31.67
G298 (kcal/mol) = -1.35
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(63), HOCXO(14); site(3), HOX(10); site(3), HOX(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+CH2O3(63)<=>HOX(10)+HOCXO(14) 1.500e-02 0.000 1.195 STICK
160. HOX(10) + HOCXO(14) site(3) + CH2O3X(64) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.1-6.1+1.6+5.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(439.707,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 105.09
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = 106.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOX(10), CH2O3X(64); HOCXO(14), CH2O3X(64); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HOX(10)+HOCXO(14)<=>site(3)+CH2O3X(64) 7.620000e+20 0.000 105.092
161. site(3) + CH2O3X(65) HOX(10) + HOCXO(14) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -9.78
S298 (cal/mol*K) = 1.47
G298 (kcal/mol) = -10.22
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH2O3X(65), HOCXO(14); CH2O3X(65), HOX(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW site(3)+CH2O3X(65)<=>HOX(10)+HOCXO(14) 7.124000e+21 0.000 37.589
163. HX(4) + CH2O3X(65) O.[Pt](37) + HOCXO(14) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -39.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.67
S298 (cal/mol*K) = 14.27
G298 (kcal/mol) = -22.92
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(65), HOCXO(14); HX(4), O.[Pt](37); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.1 to 0.0 kJ/mol. HX(4)+CH2O3X(65)<=>O.[Pt](37)+HOCXO(14) 2.000000e+17 0.000 0.000
164. OCX(8) + CH2O2X(46) OC#[Pt](18) + HOCXO(14) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.43
S298 (cal/mol*K) = 5.42
G298 (kcal/mol) = -31.05
! Template reaction: Surface_Abstraction ! Flux pairs: OCX(8), HOCXO(14); CH2O2X(46), OC#[Pt](18); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OCX(8)+CH2O2X(46)<=>OC#[Pt](18)+HOCXO(14) 2.780000e+21 0.101 4.541
165. CX(9) + CH2O3X(65) OC#[Pt](18) + HOCXO(14) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.07
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = -38.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(65), HOCXO(14); CX(9), OC#[Pt](18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(9)+CH2O3X(65)<=>OC#[Pt](18)+HOCXO(14) 2.810000e+24 -0.101 22.156
166. site(3) + C2H2O3X(66) OC#[Pt](18) + HOCXO(14) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -57.40
S298 (cal/mol*K) = -3.60
G298 (kcal/mol) = -56.33
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X(66), HOCXO(14); C2H2O3X(66), OC#[Pt](18); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H2O3X(66)<=>OC#[Pt](18)+HOCXO(14) 7.359755e+22 -0.106 6.489
167. OCX(8) + OC(O)[Pt](51) HOCXO(14) + CH2OX(26) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -2.96
S298 (cal/mol*K) = -5.82
G298 (kcal/mol) = -1.22
! Template reaction: Surface_Abstraction ! Flux pairs: OCX(8), HOCXO(14); OC(O)[Pt](51), CH2OX(26); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OCX(8)+OC(O)[Pt](51)<=>HOCXO(14)+CH2OX(26) 2.780000e+21 0.101 4.541
168. CHX(12) + CH2O3X(65) HOCXO(14) + CH2OX(26) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+12.5+14.5+15.5
SurfaceArrhenius(A=(7.63398e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.01
S298 (cal/mol*K) = 4.42
G298 (kcal/mol) = -11.33
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(65), HOCXO(14); CHX(12), CH2OX(26); ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(12)+CH2O3X(65)<=>HOCXO(14)+CH2OX(26) 7.633977e+20 0.418 25.622
171. site(3) + C2H3O3X(67) HOCXO(14) + CH2OX(26) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.2+15.9+16.7+17.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(51.2269,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 47.3 to 51.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.31
S298 (cal/mol*K) = 0.82
G298 (kcal/mol) = 11.07
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X(67), HOCXO(14); C2H3O3X(67), CH2OX(26); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 47.3 to 51.2 kJ/mol to match endothermicity of reaction. site(3)+C2H3O3X(67)<=>HOCXO(14)+CH2OX(26) 7.359755e+22 -0.106 12.244
172. OCX(8) + CH2O3X(64) HOCXO(14) + HOCXO(14) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -106.48
S298 (cal/mol*K) = 9.43
G298 (kcal/mol) = -109.29
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O3X(64), HOCXO(14); OCX(8), HOCXO(14); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OCX(8)+CH2O3X(64)<=>HOCXO(14)+HOCXO(14) 3.200000e+21 0.000 0.000
174. OCX(8) + CH2O3X(65) HOCXO(14) + HOCXO(14) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.17
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = -13.25
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(65), HOCXO(14); OCX(8), HOCXO(14); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(8)+CH2O3X(65)<=>HOCXO(14)+HOCXO(14) 2.073936e+17 0.937 29.088
175. site(3) + site(3) + C2H2O4(68) HOCXO(14) + HOCXO(14) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -46.27
S298 (cal/mol*K) = -30.35
G298 (kcal/mol) = -37.23
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(68), HOCXO(14); site(3), HOCXO(14); site(3), HOCXO(14); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H2O4(68)<=>HOCXO(14)+HOCXO(14) 1.500e-02 0.000 1.195 STICK
176. HOCXO(14) + HOCXO(14) site(3) + C2H2O4X(69) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+4.7+8.8+10.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(232.793,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 55.64
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = 58.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCXO(14), C2H2O4X(69); HOCXO(14), C2H2O4X(69); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HOCXO(14)+HOCXO(14)<=>site(3)+C2H2O4X(69) 7.620000e+20 0.000 55.639
177. site(3) + C2H2O4X(70) HOCXO(14) + HOCXO(14) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -45.27
S298 (cal/mol*K) = 2.79
G298 (kcal/mol) = -46.10
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O4X(70), HOCXO(14); C2H2O4X(70), HOCXO(14); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H2O4X(70)<=>HOCXO(14)+HOCXO(14) 3.562000e+21 0.000 37.589
178. site(3) + CHO2(71) CHO2X(17) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +1.00+1.00+1.00+1.00
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -85.15
S298 (cal/mol*K) = -48.02
G298 (kcal/mol) = -70.84
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(71), CHO2X(17); site(3), CHO2X(17); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single site(3)+CHO2(71)<=>CHO2X(17) 1.700e+00 0.000 0.000 STICK
179. CO2(1) + CHO2X(17) C2HO4X(72) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(178.198,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 178.0 to 178.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.54
S298 (cal/mol*K) = -12.82
G298 (kcal/mol) = 46.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2HO4X(72); CHO2X(17), C2HO4X(72); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 178.0 to 178.2 kJ/mol to match endothermicity of reaction. CO2(1)+CHO2X(17)<=>C2HO4X(72) 1.000e-01 0.000 42.590 STICK
180. CO2(1) + CHO2X(17) C2HO4X(73) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(304.821,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 302.1 to 304.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.19
S298 (cal/mol*K) = -19.56
G298 (kcal/mol) = 78.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2HO4X(73); CHO2X(17), C2HO4X(73); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 302.1 to 304.8 kJ/mol to match endothermicity of reaction. CO2(1)+CHO2X(17)<=>C2HO4X(73) 1.000e-01 0.000 72.854 STICK
182. site(3) + site(3) + CH2O2(40) HX(4) + CHO2X(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -31.47
S298 (cal/mol*K) = -46.11
G298 (kcal/mol) = -17.73
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O2(40), CHO2X(17); site(3), HX(4); site(3), HX(4); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+CH2O2(40)<=>HX(4)+CHO2X(17) 7.500e-03 0.000 1.195 STICK
185. OX(6) + C2HO2X(28) OCX(8) + CHO2X(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -46.52
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = -42.91
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X(17); C2HO2X(28), OCX(8); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2HO2X(28)<=>OCX(8)+CHO2X(17) 3.298000e+21 0.000 0.000
186. OX(6) + C2HO2X(29) OCX(8) + CHO2X(17) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -69.77
S298 (cal/mol*K) = 35.92
G298 (kcal/mol) = -80.48
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2HO2X(29), CHO2X(17); OX(6), OCX(8); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2HO2X(29)<=>OCX(8)+CHO2X(17) 3.200000e+21 0.000 0.000
187. site(3) + C2HO3X(24) OCX(8) + CHO2X(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -68.05
S298 (cal/mol*K) = -23.31
G298 (kcal/mol) = -61.11
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO3X(24), CHO2X(17); C2HO3X(24), OCX(8); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2HO3X(24)<=>OCX(8)+CHO2X(17) 1.460000e+24 -0.213 12.978
188. OCX(8) + CHO2X(17) site(3) + C2HO3X(74) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 6.51
S298 (cal/mol*K) = 16.84
G298 (kcal/mol) = 1.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHO2X(17), C2HO3X(74); OCX(8), C2HO3X(74); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OCX(8)+CHO2X(17)<=>site(3)+C2HO3X(74) 3.799000e+21 0.000 52.117
189. site(3) + CHO3X(75) OX(6) + CHO2X(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -100.94
S298 (cal/mol*K) = -14.19
G298 (kcal/mol) = -96.71
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(75), CHO2X(17); CHO3X(75), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+CHO3X(75)<=>OX(6)+CHO2X(17) 1.178581e+22 0.000 42.547
190. CO2X(11) + CHO2X(17) site(3) + C2HO4X(72) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+7.2+10.9+12.8
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(214.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 51.19
S298 (cal/mol*K) = 13.90
G298 (kcal/mol) = 47.04
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO2X(17), C2HO4X(72); CO2X(11), C2HO4X(72); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+CHO2X(17)<=>site(3)+C2HO4X(72) 2.325841e+22 0.000 51.188
191. CO2X(11) + CHO2X(17) site(3) + C2HO4X(73) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8+1.7+7.5+10.4
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(338.252,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 80.84
S298 (cal/mol*K) = 7.17
G298 (kcal/mol) = 78.71
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO2X(17), C2HO4X(73); CO2X(11), C2HO4X(73); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+CHO2X(17)<=>site(3)+C2HO4X(73) 6.250000e+24 -0.475 80.844
192. CO2X(11) + CHO2X(17) OX(6) + C2HO3X(23) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.1+3.8+8.0+10.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(245.156,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 58.59
S298 (cal/mol*K) = 8.24
G298 (kcal/mol) = 56.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CHO2X(17), C2HO3X(23); CO2X(11), OX(6); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+CHO2X(17)<=>OX(6)+C2HO3X(23) 3.628000e+20 0.000 58.594
193. CO2X(11) + CHO2X(17) OX(6) + C2HO3X(24) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+4.3+8.4+10.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(234.838,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 56.13
S298 (cal/mol*K) = 11.59
G298 (kcal/mol) = 52.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CHO2X(17), C2HO3X(24); CO2X(11), OX(6); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+CHO2X(17)<=>OX(6)+C2HO3X(24) 3.628000e+20 0.000 56.128
194. OX(6) + C2H2O2X(31) CXHO(13) + CHO2X(17) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -66.23
S298 (cal/mol*K) = -3.92
G298 (kcal/mol) = -65.06
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2O2X(31), CHO2X(17); OX(6), CXHO(13); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2O2X(31)<=>CXHO(13)+CHO2X(17) 3.200000e+21 0.000 0.000
196. OX(6) + C2H2O2X(32) CXHO(13) + CHO2X(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -47.78
S298 (cal/mol*K) = -17.85
G298 (kcal/mol) = -42.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O2X(32), CHO2X(17); OX(6), CXHO(13); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O2X(32)<=>CXHO(13)+CHO2X(17) 2.810000e+24 -0.101 22.156
198. site(3) + site(3) + C2H2O3(76) CXHO(13) + CHO2X(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -53.33
S298 (cal/mol*K) = -48.11
G298 (kcal/mol) = -38.99
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(76), CHO2X(17); site(3), CXHO(13); site(3), CXHO(13); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H2O3(76)<=>CXHO(13)+CHO2X(17) 1.500e-02 0.000 1.195 STICK
199. CXHO(13) + CHO2X(17) site(3) + C2H2O3X(77) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.9-5.5+1.9+5.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(429.126,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 102.56
S298 (cal/mol*K) = 4.13
G298 (kcal/mol) = 101.33
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHO2X(17), C2H2O3X(77); CXHO(13), C2H2O3X(77); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CXHO(13)+CHO2X(17)<=>site(3)+C2H2O3X(77) 7.620000e+20 0.000 102.564
200. site(3) + C2H2O3X(78) CXHO(13) + CHO2X(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -52.33
S298 (cal/mol*K) = -14.97
G298 (kcal/mol) = -47.87
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O3X(78), CHO2X(17); C2H2O3X(78), CXHO(13); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW site(3)+C2H2O3X(78)<=>CXHO(13)+CHO2X(17) 7.124000e+21 0.000 37.589
203. site(3) + site(3) + CH2O3(79) HOX(10) + CHO2X(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -93.78
S298 (cal/mol*K) = -46.15
G298 (kcal/mol) = -80.03
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(79), CHO2X(17); site(3), HOX(10); site(3), HOX(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+CH2O3(79)<=>HOX(10)+CHO2X(17) 1.500e-02 0.000 1.195 STICK
204. site(3) + CH2O3X(80) HOX(10) + CHO2X(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -92.78
S298 (cal/mol*K) = -13.01
G298 (kcal/mol) = -88.90
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH2O3X(80), CHO2X(17); CH2O3X(80), HOX(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+CH2O3X(80)<=>HOX(10)+CHO2X(17) 3.562000e+21 0.000 37.589
206. HX(4) + CH2O3X(80) O.[Pt](37) + CHO2X(17) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -212.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -101.67
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = -101.61
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(80), CHO2X(17); HX(4), O.[Pt](37); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -212.7 to 0.0 kJ/mol. HX(4)+CH2O3X(80)<=>O.[Pt](37)+CHO2X(17) 1.000000e+17 0.000 0.000
207. OX(6) + C2H2O2X(45) OC#[Pt](18) + CHO2X(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -62.88
S298 (cal/mol*K) = -18.52
G298 (kcal/mol) = -57.36
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X(17); C2H2O2X(45), OC#[Pt](18); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O2X(45)<=>OC#[Pt](18)+CHO2X(17) 3.298000e+21 0.000 0.000
208. CX(9) + CH2O3X(80) OC#[Pt](18) + CHO2X(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -121.06
S298 (cal/mol*K) = -13.34
G298 (kcal/mol) = -117.09
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(80), CHO2X(17); CX(9), OC#[Pt](18); ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(9)+CH2O3X(80)<=>OC#[Pt](18)+CHO2X(17) 1.036968e+17 0.937 29.088
209. site(3) + C2H2O3X(61) OC#[Pt](18) + CHO2X(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -57.78
S298 (cal/mol*K) = -8.00
G298 (kcal/mol) = -55.40
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X(61), CHO2X(17); C2H2O3X(61), OC#[Pt](18); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H2O3X(61)<=>OC#[Pt](18)+CHO2X(17) 1.460000e+24 -0.213 12.978
210. CHO2X(17) + CH2OX(26) OX(6) + C2H3O2X(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 1.18
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -0.18
! Template reaction: Surface_Abstraction ! Flux pairs: CHO2X(17), OX(6); CH2OX(26), C2H3O2X(50); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHO2X(17)+CH2OX(26)<=>OX(6)+C2H3O2X(50) 1.390000e+21 0.101 4.541
211. CHX(12) + CH2O3X(80) CHO2X(17) + CH2OX(26) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -93.00
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -90.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(80), CHO2X(17); CHX(12), CH2OX(26); ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(12)+CH2O3X(80)<=>CHO2X(17)+CH2OX(26) 1.036968e+17 0.937 29.088
214. site(3) + C2H3O3X(81) CHO2X(17) + CH2OX(26) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.31
S298 (cal/mol*K) = -19.24
G298 (kcal/mol) = -25.57
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X(81), CHO2X(17); C2H3O3X(81), CH2OX(26); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H3O3X(81)<=>CHO2X(17)+CH2OX(26) 1.460000e+24 -0.213 12.978
215. OX(6) + C2H2O3X(61) HOCXO(14) + CHO2X(17) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -63.53
S298 (cal/mol*K) = 2.12
G298 (kcal/mol) = -64.16
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2O3X(61), CHO2X(17); OX(6), HOCXO(14); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2O3X(61)<=>HOCXO(14)+CHO2X(17) 3.200000e+21 0.000 0.000
218. OX(6) + C2H2O3X(62) HOCXO(14) + CHO2X(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -46.47
S298 (cal/mol*K) = -19.54
G298 (kcal/mol) = -40.65
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O3X(62), CHO2X(17); OX(6), HOCXO(14); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O3X(62)<=>HOCXO(14)+CHO2X(17) 1.405000e+24 -0.101 22.156
219. OCX(8) + CH2O3X(80) HOCXO(14) + CHO2X(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -94.16
S298 (cal/mol*K) = -7.50
G298 (kcal/mol) = -91.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(80), CHO2X(17); OCX(8), HOCXO(14); ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OCX(8)+CH2O3X(80)<=>HOCXO(14)+CHO2X(17) 1.036968e+17 0.937 29.088
220. site(3) + site(3) + C2H2O4(82) HOCXO(14) + CHO2X(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -56.41
S298 (cal/mol*K) = -48.51
G298 (kcal/mol) = -41.96
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(82), CHO2X(17); site(3), HOCXO(14); site(3), HOCXO(14); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H2O4(82)<=>HOCXO(14)+CHO2X(17) 7.500e-03 0.000 1.195 STICK
221. HOCXO(14) + CHO2X(17) site(3) + C2H2O4X(83) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.0-8.6-0.1+4.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(487.033,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 116.40
S298 (cal/mol*K) = 1.28
G298 (kcal/mol) = 116.02
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHO2X(17), C2H2O4X(83); HOCXO(14), C2H2O4X(83); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HOCXO(14)+CHO2X(17)<=>site(3)+C2H2O4X(83) 7.620000e+20 0.000 116.404
222. site(3) + C2H2O4X(84) HOCXO(14) + CHO2X(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -55.41
S298 (cal/mol*K) = -15.37
G298 (kcal/mol) = -50.83
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O4X(84), CHO2X(17); C2H2O4X(84), HOCXO(14); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H2O4X(84)<=>HOCXO(14)+CHO2X(17) 3.562000e+21 0.000 37.589
224. OX(6) + C2H2O3X(78) CHO2X(17) + CHO2X(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+8.9+11.1+12.2
SurfaceArrhenius(A=(4.04824e+11,'m^2/(mol*s)'), n=1.08881, Ea=(114.776,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -63.31
S298 (cal/mol*K) = -22.78
G298 (kcal/mol) = -56.52
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O3X(78), CHO2X(17); OX(6), CHO2X(17); ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O3X(78)<=>CHO2X(17)+CHO2X(17) 4.048239e+15 1.089 27.432
225. site(3) + site(3) + C2H2O4(85) CHO2X(17) + CHO2X(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -89.02
S298 (cal/mol*K) = -52.87
G298 (kcal/mol) = -73.27
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(85), CHO2X(17); site(3), CHO2X(17); site(3), CHO2X(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H2O4(85)<=>CHO2X(17)+CHO2X(17) 1.500e-02 0.000 1.195 STICK
226. site(3) + C2H2O4X(86) CHO2X(17) + CHO2X(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -88.02
S298 (cal/mol*K) = -19.73
G298 (kcal/mol) = -82.14
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O4X(86), CHO2X(17); C2H2O4X(86), CHO2X(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H2O4X(86)<=>CHO2X(17)+CHO2X(17) 3.562000e+21 0.000 37.589
227. site(3) + [CH2]O(87) OC[Pt](47) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -61.31
S298 (cal/mol*K) = -41.75
G298 (kcal/mol) = -48.86
! Template reaction: Surface_Adsorption_Single ! Flux pairs: [CH2]O(87), OC[Pt](47); site(3), OC[Pt](47); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single site(3)+[CH2]O(87)<=>OC[Pt](47) 8.500e-01 0.000 0.000 STICK
228. HX(4) + CH2O(25) OC[Pt](47) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -32.15
S298 (cal/mol*K) = -36.75
G298 (kcal/mol) = -21.20
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HX(4), OC[Pt](47); CH2O(25), OC[Pt](47); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(4)+CH2O(25)<=>OC[Pt](47) 5.000e-02 0.000 17.462 STICK
230. CO2(1) + OC[Pt](47) C2H3O3X(89) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(82.0899,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 81.5 to 82.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.47
S298 (cal/mol*K) = -23.95
G298 (kcal/mol) = 26.61
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2H3O3X(89); OC[Pt](47), C2H3O3X(89); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 81.5 to 82.1 kJ/mol to match endothermicity of reaction. CO2(1)+OC[Pt](47)<=>C2H3O3X(89) 1.000e-01 0.000 19.620 STICK
231. CO2(1) + OC[Pt](47) C2H3O3X(90) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(138.726,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 137.0 to 138.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.76
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = 40.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2H3O3X(90); OC[Pt](47), C2H3O3X(90); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 137.0 to 138.7 kJ/mol to match endothermicity of reaction. CO2(1)+OC[Pt](47)<=>C2H3O3X(90) 1.000e-01 0.000 33.156 STICK
235. site(3) + site(3) + CO-2(92) HX(4) + OC[Pt](47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.01+0.01+0.02+0.02
StickingCoefficient(A=0.0225, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 1.5 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -23.24
S298 (cal/mol*K) = -39.72
G298 (kcal/mol) = -11.41
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CO-2(92), OC[Pt](47); site(3), HX(4); site(3), HX(4); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 1.5 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+CO-2(92)<=>HX(4)+OC[Pt](47) 2.250e-02 0.000 1.195 STICK
236. HX(4) + OC[Pt](47) site(3) + CO.[Pt](93) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+14.6+15.6+16.0
SurfaceArrhenius(A=(2.783e+17,'m^2/(mol*s)'), n=0, Ea=(0.55523,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 33 CH2OH* + H* <=> CH3OH_1* + X_4 in Surface_Dissociation_vdW/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation_vdW metal: None Ea raised from 49.2 to 53.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.55
S298 (cal/mol*K) = 10.83
G298 (kcal/mol) = 9.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: HX(4), CO.[Pt](93); OC[Pt](47), CO.[Pt](93); ! Matched reaction 33 CH2OH* + H* <=> CH3OH_1* + X_4 in Surface_Dissociation_vdW/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None ! Ea raised from 49.2 to 53.6 kJ/mol to match endothermicity of reaction. HX(4)+OC[Pt](47)<=>site(3)+CO.[Pt](93) 2.783000e+21 0.000 12.804
238. HX(4) + CO.[Pt](93) [H][H].[Pt](15) + OC[Pt](47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.78
S298 (cal/mol*K) = 10.51
G298 (kcal/mol) = -3.91
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO.[Pt](93), OC[Pt](47); HX(4), [H][H].[Pt](15); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.6 to 0.0 kJ/mol. HX(4)+CO.[Pt](93)<=>[H][H].[Pt](15)+OC[Pt](47) 3.000000e+17 0.000 0.000
240. OOC#[Pt](38) + CH2X(91) OCX(8) + OC[Pt](47) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.5+14.8+15.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(76.356,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -13.46
S298 (cal/mol*K) = 12.18
G298 (kcal/mol) = -17.09
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: OOC#[Pt](38), OC[Pt](47); CH2X(91), OCX(8); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OOC#[Pt](38)+CH2X(91)<=>OCX(8)+OC[Pt](47) 3.200000e+21 0.000 18.250
242. site(3) + C2H3O2X(94) OCX(8) + OC[Pt](47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -25.88
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -23.70
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(94), OC[Pt](47); C2H3O2X(94), OCX(8); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H3O2X(94)<=>OCX(8)+OC[Pt](47) 7.359755e+22 -0.106 6.489
243. OCX(8) + OC[Pt](47) site(3) + OCOC#[Pt](95) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 24.06
S298 (cal/mol*K) = -35.82
G298 (kcal/mol) = 34.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OC[Pt](47), OCOC#[Pt](95); OCX(8), OCOC#[Pt](95); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OCX(8)+OC[Pt](47)<=>site(3)+OCOC#[Pt](95) 3.799000e+21 0.000 52.117
244. OO[Pt](39) + CH2X(91) OX(6) + OC[Pt](47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -85.64
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -84.63
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(91), OC[Pt](47); OO[Pt](39), OX(6); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction OO[Pt](39)+CH2X(91)<=>OX(6)+OC[Pt](47) 1.390000e+21 0.101 4.541
246. site(3) + OCO[Pt](96) OX(6) + OC[Pt](47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+8.1+11.5+13.2
SurfaceArrhenius(A=(1.864e+18,'m^2/(mol*s)'), n=0, Ea=(2.01,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 36 CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3 in Surface_Dissociation/training This reaction matched rate rule [O-C;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -21.86
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = -18.64
! Template reaction: Surface_Dissociation ! Flux pairs: OCO[Pt](96), OC[Pt](47); OCO[Pt](96), OX(6); ! Matched reaction 36 CH3O2* + Ni_4 <=> CH2OH*_2 + OX_3 in Surface_Dissociation/training ! This reaction matched rate rule [O-C;VacantSite] ! family: Surface_Dissociation ! metal: None site(3)+OCO[Pt](96)<=>OX(6)+OC[Pt](47) 1.864000e+22 0.000 46.352
247. CO2X(11) + OC[Pt](47) site(3) + C2H3O3X(89) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.9+14.0+15.0
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(117.661,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 28.12
S298 (cal/mol*K) = 2.78
G298 (kcal/mol) = 27.29
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OC[Pt](47), C2H3O3X(89); CO2X(11), C2H3O3X(89); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+OC[Pt](47)<=>site(3)+C2H3O3X(89) 1.243000e+22 0.000 28.122
248. CO2X(11) + OC[Pt](47) site(3) + C2H3O3X(90) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+10.3+13.3+14.7
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(173.243,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 41.41
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = 41.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OC[Pt](47), C2H3O3X(90); CO2X(11), C2H3O3X(90); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+OC[Pt](47)<=>site(3)+C2H3O3X(90) 6.250000e+24 -0.475 41.406
250. CO2X(11) + OC[Pt](47) CHO3X(35) + CH2X(91) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-7.4+0.6+4.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(459.36,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 109.79
S298 (cal/mol*K) = -2.48
G298 (kcal/mol) = 110.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2X(11), CHO3X(35); OC[Pt](47), CH2X(91); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+OC[Pt](47)<=>CHO3X(35)+CH2X(91) 3.628000e+20 0.000 109.790
251. CH2X(91) + CH2O2X(41) CXHO(13) + OC[Pt](47) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -114.66
S298 (cal/mol*K) = 3.64
G298 (kcal/mol) = -115.75
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(41), OC[Pt](47); CH2X(91), CXHO(13); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta CH2X(91)+CH2O2X(41)<=>CXHO(13)+OC[Pt](47) 3.200000e+21 0.000 0.000
255. OCX(8) + CO.[Pt](93) CXHO(13) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.36
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = 5.63
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), OC[Pt](47); OCX(8), CXHO(13); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW OCX(8)+CO.[Pt](93)<=>CXHO(13)+OC[Pt](47) 3.110904e+17 0.937 29.088
256. site(3) + site(3) + C2H4O2(97) CXHO(13) + OC[Pt](47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -39.17
S298 (cal/mol*K) = -35.51
G298 (kcal/mol) = -28.58
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(97), OC[Pt](47); site(3), CXHO(13); site(3), CXHO(13); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O2(97)<=>CXHO(13)+OC[Pt](47) 1.500e-02 0.000 1.195 STICK
257. CXHO(13) + OC[Pt](47) site(3) + C2H4O2X(98) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.0+2.5+7.3+9.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(276.127,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 66.00
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = 66.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OC[Pt](47), C2H4O2X(98); CXHO(13), C2H4O2X(98); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CXHO(13)+OC[Pt](47)<=>site(3)+C2H4O2X(98) 7.620000e+20 0.000 65.996
258. site(3) + C2H4O2X(99) CXHO(13) + OC[Pt](47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -28.08
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -26.09
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O2X(99), OC[Pt](47); C2H4O2X(99), CXHO(13); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4O2X(99)<=>CXHO(13)+OC[Pt](47) 3.562000e+21 0.000 37.589
260. OO.[Pt](44) + CH2X(91) HOX(10) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [HO-OH;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -71.66
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -69.36
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2X(91), OC[Pt](47); OO.[Pt](44), HOX(10); ! Estimated using template [O-R;*=C] for rate rule [HO-OH;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OO.[Pt](44)+CH2X(91)<=>HOX(10)+OC[Pt](47) 2.073936e+17 0.937 29.088
261. OX(6) + CO.[Pt](93) HOX(10) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.61
S298 (cal/mol*K) = -6.41
G298 (kcal/mol) = 2.52
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), OC[Pt](47); OX(6), HOX(10); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW OX(6)+CO.[Pt](93)<=>HOX(10)+OC[Pt](47) 4.215000e+24 -0.101 22.156
262. site(3) + site(3) + OCO(100) HOX(10) + OC[Pt](47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -19.85
S298 (cal/mol*K) = -38.12
G298 (kcal/mol) = -8.49
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCO(100), OC[Pt](47); site(3), HOX(10); site(3), HOX(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+OCO(100)<=>HOX(10)+OC[Pt](47) 1.500e-02 0.000 1.195 STICK
263. site(3) + OCO.[Pt](101) HOX(10) + OC[Pt](47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -17.45
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = -8.15
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: OCO.[Pt](101), OC[Pt](47); OCO.[Pt](101), HOX(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW site(3)+OCO.[Pt](101)<=>HOX(10)+OC[Pt](47) 7.124000e+21 0.000 37.589
264. HOX(10) + CO.[Pt](93) O.[Pt](37) + OC[Pt](47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -44.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.44
S298 (cal/mol*K) = 1.98
G298 (kcal/mol) = -22.03
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO.[Pt](93), OC[Pt](47); HOX(10), O.[Pt](37); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -44.9 to 0.0 kJ/mol. HOX(10)+CO.[Pt](93)<=>O.[Pt](37)+OC[Pt](47) 3.000000e+17 0.000 0.000
265. HX(4) + OCO.[Pt](101) O.[Pt](37) + OC[Pt](47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -55.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -26.34
S298 (cal/mol*K) = -18.39
G298 (kcal/mol) = -20.86
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: OCO.[Pt](101), OC[Pt](47); HX(4), O.[Pt](37); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -55.1 to 0.0 kJ/mol. HX(4)+OCO.[Pt](101)<=>O.[Pt](37)+OC[Pt](47) 2.000000e+17 0.000 0.000
266. CH2X(91) + CH2O2X(46) OC#[Pt](18) + OC[Pt](47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -52.24
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -53.08
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(91), OC[Pt](47); CH2O2X(46), OC#[Pt](18); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(91)+CH2O2X(46)<=>OC#[Pt](18)+OC[Pt](47) 2.780000e+21 0.101 4.541
267. CX(9) + OCO.[Pt](101) OC#[Pt](18) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.74
S298 (cal/mol*K) = -31.53
G298 (kcal/mol) = -36.34
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](101), OC[Pt](47); CX(9), OC#[Pt](18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(9)+OCO.[Pt](101)<=>OC#[Pt](18)+OC[Pt](47) 2.810000e+24 -0.101 22.156
269. site(3) + C2H4O2X(102) OC#[Pt](18) + OC[Pt](47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -59.45
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -56.49
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O2X(102), OC[Pt](47); C2H4O2X(102), OC#[Pt](18); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H4O2X(102)<=>OC#[Pt](18)+OC[Pt](47) 7.359755e+22 -0.106 6.489
270. CH2X(91) + OC(O)[Pt](51) CH2OX(26) + OC[Pt](47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.76
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = -23.26
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(91), OC[Pt](47); OC(O)[Pt](51), CH2OX(26); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(91)+OC(O)[Pt](51)<=>CH2OX(26)+OC[Pt](47) 2.780000e+21 0.101 4.541
271. CHX(12) + OCO.[Pt](101) CH2OX(26) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+12.5+14.5+15.5
SurfaceArrhenius(A=(7.63398e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.68
S298 (cal/mol*K) = -28.25
G298 (kcal/mol) = -9.26
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](101), OC[Pt](47); CHX(12), CH2OX(26); ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(12)+OCO.[Pt](101)<=>CH2OX(26)+OC[Pt](47) 7.633977e+20 0.418 25.622
272. OC#[Pt](18) + CO.[Pt](93) CH2OX(26) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.12
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = 2.20
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), OC[Pt](47); OC#[Pt](18), CH2OX(26); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW OC#[Pt](18)+CO.[Pt](93)<=>CH2OX(26)+OC[Pt](47) 3.110904e+17 0.937 29.088
274. site(3) + OCC(O)[Pt](103) CH2OX(26) + OC[Pt](47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 2.29
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = 3.34
! Template reaction: Surface_Dissociation ! Flux pairs: OCC(O)[Pt](103), OC[Pt](47); OCC(O)[Pt](103), CH2OX(26); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+OCC(O)[Pt](103)<=>CH2OX(26)+OC[Pt](47) 7.359755e+22 -0.106 6.489
275. CH2X(91) + CH2O3X(64) HOCXO(14) + OC[Pt](47) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -129.28
S298 (cal/mol*K) = 6.85
G298 (kcal/mol) = -131.33
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O3X(64), HOCXO(14); CH2X(91), OC[Pt](47); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta CH2X(91)+CH2O3X(64)<=>HOCXO(14)+OC[Pt](47) 3.200000e+21 0.000 0.000
276. CH2OX(26) + CH2O2X(46) HOCXO(14) + OC[Pt](47) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -61.42
S298 (cal/mol*K) = 6.91
G298 (kcal/mol) = -63.48
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(46), HOCXO(14); CH2OX(26), OC[Pt](47); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CH2OX(26)+CH2O2X(46)<=>HOCXO(14)+OC[Pt](47) 6.400000e+21 0.000 0.000
277. HOCXO(14) + OC[Pt](47) CO2X(11) + CO.[Pt](93) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+10.1+12.6+13.8
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(142.246,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 12.70
S298 (cal/mol*K) = 12.62
G298 (kcal/mol) = 8.94
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: HOCXO(14), CO2X(11); OC[Pt](47), CO.[Pt](93); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOCXO(14)+OC[Pt](47)<=>CO2X(11)+CO.[Pt](93) 3.200000e+21 0.000 33.998
279. CH2X(91) + CH2O3X(65) HOCXO(14) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -33.97
S298 (cal/mol*K) = 4.39
G298 (kcal/mol) = -35.28
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(65), HOCXO(14); CH2X(91), OC[Pt](47); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(91)+CH2O3X(65)<=>HOCXO(14)+OC[Pt](47) 2.073936e+17 0.937 29.088
281. OCX(8) + OCO.[Pt](101) HOCXO(14) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.84
S298 (cal/mol*K) = -25.70
G298 (kcal/mol) = -11.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](101), HOCXO(14); OCX(8), OC[Pt](47); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(8)+OCO.[Pt](101)<=>HOCXO(14)+OC[Pt](47) 2.073936e+17 0.937 29.088
282. site(3) + site(3) + C2H4O3(104) HOCXO(14) + OC[Pt](47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -37.65
S298 (cal/mol*K) = -37.91
G298 (kcal/mol) = -26.35
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(104), HOCXO(14); site(3), OC[Pt](47); site(3), OC[Pt](47); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O3(104)<=>HOCXO(14)+OC[Pt](47) 1.500e-02 0.000 1.195 STICK
283. HOCXO(14) + OC[Pt](47) site(3) + C2H4O3X(105) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7+3.1+7.7+10.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(263.618,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 63.01
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = 65.00
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OC[Pt](47), C2H4O3X(105); HOCXO(14), C2H4O3X(105); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HOCXO(14)+OC[Pt](47)<=>site(3)+C2H4O3X(105) 7.620000e+20 0.000 63.006
284. site(3) + C2H4O3X(106) HOCXO(14) + OC[Pt](47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -26.56
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -23.85
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O3X(106), OC[Pt](47); C2H4O3X(106), HOCXO(14); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4O3X(106)<=>HOCXO(14)+OC[Pt](47) 3.562000e+21 0.000 37.589
285. CHO2X(17) + OC[Pt](47) CO2X(11) + CO.[Pt](93) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+9.2+12.0+13.4
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(158.862,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 18.54
S298 (cal/mol*K) = 23.80
G298 (kcal/mol) = 11.45
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO2X(17), CO2X(11); OC[Pt](47), CO.[Pt](93); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(17)+OC[Pt](47)<=>CO2X(11)+CO.[Pt](93) 3.200000e+21 0.000 37.969
287. CH2X(91) + CH2O3X(80) CHO2X(17) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -116.97
S298 (cal/mol*K) = -10.08
G298 (kcal/mol) = -113.96
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(80), CHO2X(17); CH2X(91), OC[Pt](47); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(91)+CH2O3X(80)<=>CHO2X(17)+OC[Pt](47) 1.036968e+17 0.937 29.088
289. OX(6) + C2H4O2X(99) CHO2X(17) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -39.05
S298 (cal/mol*K) = -14.49
G298 (kcal/mol) = -34.74
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(99), CHO2X(17); OX(6), OC[Pt](47); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O2X(99)<=>CHO2X(17)+OC[Pt](47) 1.405000e+24 -0.101 22.156
290. site(3) + site(3) + C2H4O3(107) CHO2X(17) + OC[Pt](47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -49.59
S298 (cal/mol*K) = -46.04
G298 (kcal/mol) = -35.87
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(107), CHO2X(17); site(3), OC[Pt](47); site(3), OC[Pt](47); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O3(107)<=>CHO2X(17)+OC[Pt](47) 7.500e-03 0.000 1.195 STICK
291. site(3) + C2H4O3X(108) CHO2X(17) + OC[Pt](47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -47.19
S298 (cal/mol*K) = -39.12
G298 (kcal/mol) = -35.53
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O3X(108), OC[Pt](47); C2H4O3X(108), CHO2X(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4O3X(108)<=>CHO2X(17)+OC[Pt](47) 3.562000e+21 0.000 37.589
292. OC[Pt](47) + OC[Pt](47) CH2OX(27) + CO.[Pt](93) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+7.2+10.6+12.4
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(197.359,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 32.08
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = 23.68
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[Pt](47), CO.[Pt](93); OC[Pt](47), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW OC[Pt](47)+OC[Pt](47)<=>CH2OX(27)+CO.[Pt](93) 3.200000e+21 0.000 47.170
293. CH2X(91) + OCO.[Pt](101) OC[Pt](47) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -28.28
G298 (kcal/mol) = -33.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCO.[Pt](101), OC[Pt](47); CH2X(91), OC[Pt](47); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(91)+OCO.[Pt](101)<=>OC[Pt](47)+OC[Pt](47) 2.073936e+17 0.937 29.088
294. CH2OX(26) + CO.[Pt](93) OC[Pt](47) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.02
S298 (cal/mol*K) = -9.53
G298 (kcal/mol) = -24.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), OC[Pt](47); CH2OX(26), OC[Pt](47); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(26)+CO.[Pt](93)<=>OC[Pt](47)+OC[Pt](47) 3.110904e+17 0.937 29.088
295. site(3) + site(3) + OCCO(109) OC[Pt](47) + OC[Pt](47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -34.43
S298 (cal/mol*K) = -43.65
G298 (kcal/mol) = -21.42
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCCO(109), OC[Pt](47); site(3), OC[Pt](47); site(3), OC[Pt](47); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+OCCO(109)<=>OC[Pt](47)+OC[Pt](47) 1.500e-02 0.000 1.195 STICK
296. site(3) + OCCO.[Pt](110) OC[Pt](47) + OC[Pt](47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -23.34
S298 (cal/mol*K) = -14.82
G298 (kcal/mol) = -18.92
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: OCCO.[Pt](110), OC[Pt](47); OCCO.[Pt](110), OC[Pt](47); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+OCCO.[Pt](110)<=>OC[Pt](47)+OC[Pt](47) 3.562000e+21 0.000 37.589
317. site(3) + C2H2O2X(112) CHX(12) + HOCXO(14) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -22.64
S298 (cal/mol*K) = -1.83
G298 (kcal/mol) = -22.09
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X(112), HOCXO(14); C2H2O2X(112), CHX(12); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H2O2X(112)<=>CHX(12)+HOCXO(14) 7.359755e+22 -0.106 6.489
321. site(3) + C2H2O2X(31) CHX(12) + CHO2X(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -66.11
S298 (cal/mol*K) = -15.00
G298 (kcal/mol) = -61.64
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X(31), CHO2X(17); C2H2O2X(31), CHX(12); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H2O2X(31)<=>CHX(12)+CHO2X(17) 1.460000e+24 -0.213 12.978
324. CX(9) + CO.[Pt](93) CHX(12) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -28.18
S298 (cal/mol*K) = -11.07
G298 (kcal/mol) = -24.88
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), OC[Pt](47); CX(9), CHX(12); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CX(9)+CO.[Pt](93)<=>CHX(12)+OC[Pt](47) 3.110904e+17 0.937 29.088
326. site(3) + C2H4OX(113) CHX(12) + OC[Pt](47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -24.86
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -22.64
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX(113), OC[Pt](47); C2H4OX(113), CHX(12); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H4OX(113)<=>CHX(12)+OC[Pt](47) 7.359755e+22 -0.106 6.489
330. site(3) + site(3) + C2H2O(115) OCX(8) + CH2X(91) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -42.17
S298 (cal/mol*K) = -43.67
G298 (kcal/mol) = -29.15
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2H2O(115), OCX(8); site(3), CH2X(91); site(3), CH2X(91); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+C2H2O(115)<=>OCX(8)+CH2X(91) 1.000e-02 0.000 10.000 STICK
331. site(3) + C2H2OX(116) OCX(8) + CH2X(91) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -10.67
S298 (cal/mol*K) = -11.40
G298 (kcal/mol) = -7.27
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2H2OX(116), CH2X(91); C2H2OX(116), OCX(8); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW site(3)+C2H2OX(116)<=>OCX(8)+CH2X(91) 3.282000e+20 0.000 57.651
332. site(3) + site(3) + CH2O(25) OX(6) + CH2X(91) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.005, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -21.12
S298 (cal/mol*K) = -44.09
G298 (kcal/mol) = -7.98
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: CH2O(25), CH2X(91); site(3), OX(6); site(3), OX(6); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+CH2O(25)<=>OX(6)+CH2X(91) 5.000e-03 0.000 10.000 STICK
336. site(3) + C2H3OX(117) CXHO(13) + CH2X(91) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.21
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -2.95
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3OX(117), CXHO(13); C2H3OX(117), CH2X(91); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H3OX(117)<=>CXHO(13)+CH2X(91) 7.359755e+22 -0.106 6.489
345. site(3) + site(3) + C2H4O(118) CH2X(91) + CH2OX(26) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -7.20
S298 (cal/mol*K) = -43.32
G298 (kcal/mol) = 5.71
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2H4O(118), CH2OX(26); site(3), CH2X(91); site(3), CH2X(91); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+C2H4O(118)<=>CH2X(91)+CH2OX(26) 1.000e-02 0.000 10.000 STICK
346. site(3) + C2H4OX(119) CH2X(91) + CH2OX(26) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -6.20
S298 (cal/mol*K) = -10.18
G298 (kcal/mol) = -3.17
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2H4OX(119), CH2X(91); C2H4OX(119), CH2OX(26); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW site(3)+C2H4OX(119)<=>CH2X(91)+CH2OX(26) 3.282000e+20 0.000 57.651
349. site(3) + C2H3O2X(120) HOCXO(14) + CH2X(91) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -4.20
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -2.16
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(120), HOCXO(14); C2H3O2X(120), CH2X(91); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H3O2X(120)<=>HOCXO(14)+CH2X(91) 7.359755e+22 -0.106 6.489
350. OX(6) + C2H3OX(117) CHO2X(17) + CH2X(91) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -16.19
S298 (cal/mol*K) = -15.39
G298 (kcal/mol) = -11.60
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X(17); C2H3OX(117), CH2X(91); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H3OX(117)<=>CHO2X(17)+CH2X(91) 3.298000e+21 0.000 0.000
353. site(3) + C2H3O2X(121) CHO2X(17) + CH2X(91) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.27
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -6.71
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(121), CHO2X(17); C2H3O2X(121), CH2X(91); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H3O2X(121)<=>CHO2X(17)+CH2X(91) 1.460000e+24 -0.213 12.978
355. CHX(12) + CO.[Pt](93) CH2X(91) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.05
S298 (cal/mol*K) = -9.50
G298 (kcal/mol) = -0.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), OC[Pt](47); CHX(12), CH2X(91); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHX(12)+CO.[Pt](93)<=>CH2X(91)+OC[Pt](47) 3.110904e+17 0.937 29.088
357. site(3) + OCC[Pt](122) CH2X(91) + OC[Pt](47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -9.43
S298 (cal/mol*K) = -15.51
G298 (kcal/mol) = -4.81
! Template reaction: Surface_Dissociation ! Flux pairs: OCC[Pt](122), OC[Pt](47); OCC[Pt](122), CH2X(91); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+OCC[Pt](122)<=>CH2X(91)+OC[Pt](47) 7.359755e+22 -0.106 6.489
360. site(3) + site(3) + C2H4(123) CH2X(91) + CH2X(91) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 1.10
S298 (cal/mol*K) = -42.77
G298 (kcal/mol) = 13.85
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2H4(123), CH2X(91); site(3), CH2X(91); site(3), CH2X(91); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+C2H4(123)<=>CH2X(91)+CH2X(91) 1.000e-02 0.000 10.000 STICK
361. site(3) + C2H4X(124) CH2X(91) + CH2X(91) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = 2.10
S298 (cal/mol*K) = -9.63
G298 (kcal/mol) = 4.97
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2H4X(124), CH2X(91); C2H4X(124), CH2X(91); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW site(3)+C2H4X(124)<=>CH2X(91)+CH2X(91) 3.282000e+20 0.000 57.651
363. HX(4) + C2HOX(126) site(3) + C2H2OX(111) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=;H-*] for rate rule [*-C=C;H-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 7.39
S298 (cal/mol*K) = 8.73
G298 (kcal/mol) = 4.79
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2HOX(126), C2H2OX(111); HX(4), C2H2OX(111); ! Estimated using template [*-C=;H-*] for rate rule [*-C=C;H-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HX(4)+C2HOX(126)<=>site(3)+C2H2OX(111) 7.620000e+20 0.000 20.985
366. site(3) + C2H3OX(117) HX(4) + C2H2OX(111) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(7.42e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -16.13
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -13.73
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3OX(117), HX(4); C2H3OX(117), C2H2OX(111); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation site(3)+C2H3OX(117)<=>HX(4)+C2H2OX(111) 7.420000e+21 0.000 0.000
367. [H][H].[Pt](15) + C2H2OX(111) HX(4) + C2H3OX(117) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.36
S298 (cal/mol*K) = -13.29
G298 (kcal/mol) = 8.32
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3OX(117); [H][H].[Pt](15), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](15)+C2H2OX(111)<=>HX(4)+C2H3OX(117) 2.073936e+17 0.937 29.088
368. CHX(12) + C2HO2X(28) OCX(8) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -36.95
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -35.93
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(12), C2H2OX(111); C2HO2X(28), OCX(8); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(12)+C2HO2X(28)<=>OCX(8)+C2H2OX(111) 4.400000e+22 0.101 10.134
370. OCX(8) + C2H2OX(111) CXHO(13) + C2HOX(126) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.8+11.7+13.2
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(166.721,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 9.51
S298 (cal/mol*K) = -2.18
G298 (kcal/mol) = 10.16
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2OX(111), C2HOX(126); OCX(8), CXHO(13); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OCX(8)+C2H2OX(111)<=>CXHO(13)+C2HOX(126) 3.200000e+21 0.000 39.847
371. site(3) + site(3) + C3H2O2(127) OCX(8) + C2H2OX(111) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -73.37
S298 (cal/mol*K) = -44.56
G298 (kcal/mol) = -60.10
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C3H2O2(127), C2H2OX(111); site(3), OCX(8); site(3), OCX(8); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+C3H2O2(127)<=>OCX(8)+C2H2OX(111) 1.000e-02 0.000 10.000 STICK
372. site(3) + C3H2O2X(128) OCX(8) + C2H2OX(111) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -60.47
S298 (cal/mol*K) = -23.65
G298 (kcal/mol) = -53.43
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C3H2O2X(128), C2H2OX(111); C3H2O2X(128), OCX(8); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW site(3)+C3H2O2X(128)<=>OCX(8)+C2H2OX(111) 3.282000e+20 0.000 57.651
374. OX(6) + C2H2OX(111) HOX(10) + C2HOX(126) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+9.6+12.2+13.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(151.971,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-H;O] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 5.76
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = 7.05
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2OX(111), C2HOX(126); OX(6), HOX(10); ! Exact match found for rate rule [C-H;O] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OX(6)+C2H2OX(111)<=>HOX(10)+C2HOX(126) 3.200000e+21 0.000 36.322
375. site(3) + site(3) + C2H2O2(30) OX(6) + C2H2OX(111) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -50.99
S298 (cal/mol*K) = -41.17
G298 (kcal/mol) = -38.73
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2H2O2(30), C2H2OX(111); site(3), OX(6); site(3), OX(6); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+C2H2O2(30)<=>OX(6)+C2H2OX(111) 1.000e-02 0.000 10.000 STICK
376. site(3) + C2H2O2X(32) OX(6) + C2H2OX(111) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -38.09
S298 (cal/mol*K) = -20.26
G298 (kcal/mol) = -32.06
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2H2O2X(32), C2H2OX(111); C2H2O2X(32), OX(6); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW site(3)+C2H2O2X(32)<=>OX(6)+C2H2OX(111) 3.282000e+20 0.000 57.651
377. CO2X(11) + C2H2OX(111) CHX(12) + C2HO3X(23) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+5.8+9.4+11.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(205.136,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 49.03
S298 (cal/mol*K) = -0.44
G298 (kcal/mol) = 49.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2HO3X(23); CO2X(11), CHX(12); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+C2H2OX(111)<=>CHX(12)+C2HO3X(23) 3.628000e+20 0.000 49.029
379. CO2X(11) + C2H2OX(111) CHX(12) + C2HO3X(24) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+6.4+9.8+11.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(194.818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 46.56
S298 (cal/mol*K) = 2.91
G298 (kcal/mol) = 45.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2HO3X(24); CO2X(11), CHX(12); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+C2H2OX(111)<=>CHX(12)+C2HO3X(24) 3.628000e+20 0.000 46.563
381. CXHO(13) + C2H2OX(111) OCX(8) + C2H3OX(117) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.78
S298 (cal/mol*K) = 1.49
G298 (kcal/mol) = -1.23
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(13), OCX(8); C2H2OX(111), C2H3OX(117); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CXHO(13)+C2H2OX(111)<=>OCX(8)+C2H3OX(117) 2.141079e+21 0.051 2.271
382. CHX(12) + C2H2O2X(32) CXHO(13) + C2H2OX(111) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.21
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = -35.48
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O2X(32), C2H2OX(111); CHX(12), CXHO(13); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(12)+C2H2O2X(32)<=>CXHO(13)+C2H2OX(111) 2.073936e+17 0.937 29.088
384. site(3) + C3H3O2X(129) CXHO(13) + C2H2OX(111) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.4+17.9+18.1
SurfaceArrhenius(A=(1.47195e+19,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -23.78
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = -22.93
! Template reaction: Surface_Dissociation ! Flux pairs: C3H3O2X(129), CXHO(13); C3H3O2X(129), C2H2OX(111); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation site(3)+C3H3O2X(129)<=>CXHO(13)+C2H2OX(111) 1.471951e+23 -0.106 6.489
385. OX(6) + C2H3OX(117) HOX(10) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -2.97
S298 (cal/mol*K) = -3.63
G298 (kcal/mol) = -1.89
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), HOX(10); C2H3OX(117), C2H2OX(111); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OX(6)+C2H3OX(117)<=>HOX(10)+C2H2OX(111) 6.596000e+21 0.000 0.000
388. site(3) + C2H3O2X(50) HOX(10) + C2H2OX(111) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-OH;VacantSite Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 8.61
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = 8.27
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(50), HOX(10); C2H3O2X(50), C2H2OX(111); ! From training reaction 4 used for C-OH;VacantSite ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H3O2X(50)<=>HOX(10)+C2H2OX(111) 1.460000e+24 -0.213 12.978
389. O.[Pt](37) + C2H2OX(111) HOX(10) + C2H3OX(117) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 25.01
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = 26.43
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3OX(117); O.[Pt](37), HOX(10); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](37)+C2H2OX(111)<=>HOX(10)+C2H3OX(117) 2.073936e+17 0.937 29.088
390. O.[Pt](37) + C2H2OX(111) HX(4) + C2H3O2X(50) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.28
S298 (cal/mol*K) = -13.94
G298 (kcal/mol) = 4.44
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3O2X(50); O.[Pt](37), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](37)+C2H2OX(111)<=>HX(4)+C2H3O2X(50) 2.073936e+17 0.937 29.088
391. CHX(12) + C2H2O2X(45) OC#[Pt](18) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -53.32
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -50.38
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(12), C2H2OX(111); C2H2O2X(45), OC#[Pt](18); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(12)+C2H2O2X(45)<=>OC#[Pt](18)+C2H2OX(111) 4.400000e+22 0.101 10.134
393. CX(9) + C2H3O2X(50) OC#[Pt](18) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.68
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = -19.92
! Template reaction: Surface_Abstraction ! Flux pairs: CX(9), OC#[Pt](18); C2H3O2X(50), C2H2OX(111); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CX(9)+C2H3O2X(50)<=>OC#[Pt](18)+C2H2OX(111) 2.430000e+21 -0.312 28.418
394. OC#[Pt](18) + C2H2OX(111) OCX(8) + C2H3OX(117) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.0+13.2+14.3
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(123.806,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -1.40
S298 (cal/mol*K) = 8.24
G298 (kcal/mol) = -3.85
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2OX(111), C2H3OX(117); OC#[Pt](18), OCX(8); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OC#[Pt](18)+C2H2OX(111)<=>OCX(8)+C2H3OX(117) 3.200000e+21 0.000 29.590
395. CH2OX(26) + C2H2OX(111) CHX(12) + C2H3O2X(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.38
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = -7.16
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2OX(111), CHX(12); CH2OX(26), C2H3O2X(50); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(26)+C2H2OX(111)<=>CHX(12)+C2H3O2X(50) 1.390000e+21 0.101 4.541 DUPLICATE
397. CH2OX(26) + C2H2OX(111) CHX(12) + C2H3O2X(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.38
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = -7.16
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(26), CHX(12); C2H2OX(111), C2H3O2X(50); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2OX(26)+C2H2OX(111)<=>CHX(12)+C2H3O2X(50) 1.390000e+21 0.101 4.541 DUPLICATE
398. OC#[Pt](18) + C2H3OX(117) CH2OX(26) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.69
S298 (cal/mol*K) = -5.00
G298 (kcal/mol) = -2.20
! Template reaction: Surface_Abstraction ! Flux pairs: OC#[Pt](18), CH2OX(26); C2H3OX(117), C2H2OX(111); ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OC#[Pt](18)+C2H3OX(117)<=>CH2OX(26)+C2H2OX(111) 2.409249e+22 0.051 5.067
399. CH2OX(26) + C2H2OX(111) CXHO(13) + C2H3OX(117) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+10.1+12.6+13.8
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(141.395,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 3.08
S298 (cal/mol*K) = 11.75
G298 (kcal/mol) = -0.43
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2OX(111), C2H3OX(117); CH2OX(26), CXHO(13); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2OX(26)+C2H2OX(111)<=>CXHO(13)+C2H3OX(117) 3.200000e+21 0.000 33.794
400. CH2OX(26) + C2H2OX(111) OC[Pt](47) + C2HOX(126) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.2+16.0+16.4
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(43.3234,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -21.86
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -19.64
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2OX(111), C2HOX(126); CH2OX(26), OC[Pt](47); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2OX(26)+C2H2OX(111)<=>OC[Pt](47)+C2HOX(126) 3.200000e+21 0.000 10.355
401. site(3) + site(3) + C3H4O2(130) CH2OX(26) + C2H2OX(111) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -26.56
S298 (cal/mol*K) = -38.85
G298 (kcal/mol) = -14.99
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C3H4O2(130), C2H2OX(111); site(3), CH2OX(26); site(3), CH2OX(26); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+C3H4O2(130)<=>CH2OX(26)+C2H2OX(111) 1.000e-02 0.000 10.000 STICK
402. site(3) + C3H4O2X(131) CH2OX(26) + C2H2OX(111) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -25.56
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -23.86
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C3H4O2X(131), C2H2OX(111); C3H4O2X(131), CH2OX(26); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW site(3)+C3H4O2X(131)<=>CH2OX(26)+C2H2OX(111) 3.282000e+20 0.000 57.651
403. HOCXO(14) + C2H2OX(111) OCX(8) + C2H3O2X(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.22
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -5.24
! Template reaction: Surface_Abstraction ! Flux pairs: HOCXO(14), OCX(8); C2H2OX(111), C2H3O2X(50); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HOCXO(14)+C2H2OX(111)<=>OCX(8)+C2H3O2X(50) 1.390000e+21 0.101 4.541
404. CHX(12) + C2H2O3X(62) HOCXO(14) + C2H2OX(111) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -36.91
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = -33.67
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O3X(62), C2H2OX(111); CHX(12), HOCXO(14); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(12)+C2H2O3X(62)<=>HOCXO(14)+C2H2OX(111) 1.036968e+17 0.937 29.088
406. CO2X(11) + C2H3OX(117) HOCXO(14) + C2H2OX(111) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+14.7+15.4+15.8
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -9.84
G298 (kcal/mol) = -13.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX(117), C2H2OX(111); CO2X(11), HOCXO(14); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+C2H3OX(117)<=>HOCXO(14)+C2H2OX(111) 7.256000e+20 0.000 9.685
407. site(3) + C3H3O3X(132) HOCXO(14) + C2H2OX(111) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -33.60
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = -33.35
! Template reaction: Surface_Dissociation ! Flux pairs: C3H3O3X(132), HOCXO(14); C3H3O3X(132), C2H2OX(111); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H3O3X(132)<=>HOCXO(14)+C2H2OX(111) 7.359755e+22 -0.106 6.489
408. OX(6) + C3H3O2X(129) CHO2X(17) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.76
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -31.58
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X(17); C3H3O2X(129), C2H2OX(111); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OX(6)+C3H3O2X(129)<=>CHO2X(17)+C2H2OX(111) 6.596000e+21 0.000 0.000
409. CHX(12) + C2H2O3X(78) CHO2X(17) + C2H2OX(111) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-C=R;*#CH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.74
S298 (cal/mol*K) = -14.10
G298 (kcal/mol) = -49.54
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O3X(78), C2H2OX(111); CHX(12), CHO2X(17); ! Estimated using template [O-R;*C] for rate rule [O-C=R;*#CH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(12)+C2H2O3X(78)<=>CHO2X(17)+C2H2OX(111) 2.073936e+17 0.937 29.088
411. CO2X(11) + C2H3OX(117) CHO2X(17) + C2H2OX(111) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+14.7+15.4+15.8
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -22.12
S298 (cal/mol*K) = -21.01
G298 (kcal/mol) = -15.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX(117), C2H2OX(111); CO2X(11), CHO2X(17); ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+C2H3OX(117)<=>CHO2X(17)+C2H2OX(111) 7.256000e+20 0.000 9.685
412. site(3) + C3H3O3X(133) CHO2X(17) + C2H2OX(111) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.09
S298 (cal/mol*K) = -3.95
G298 (kcal/mol) = -18.91
! Template reaction: Surface_Dissociation ! Flux pairs: C3H3O3X(133), CHO2X(17); C3H3O3X(133), C2H2OX(111); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H3O3X(133)<=>CHO2X(17)+C2H2OX(111) 1.460000e+24 -0.213 12.978
413. CH2X(91) + C2H3O2X(50) OC[Pt](47) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -15.58
S298 (cal/mol*K) = 4.06
G298 (kcal/mol) = -16.79
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(91), OC[Pt](47); C2H3O2X(50), C2H2OX(111); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2X(91)+C2H3O2X(50)<=>OC[Pt](47)+C2H2OX(111) 1.390000e+21 0.101 4.541
414. CH2OX(26) + C2H3OX(117) OC[Pt](47) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.59
S298 (cal/mol*K) = -6.75
G298 (kcal/mol) = -28.58
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(26), OC[Pt](47); C2H3OX(117), C2H2OX(111); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX(26)+C2H3OX(117)<=>OC[Pt](47)+C2H2OX(111) 4.282158e+21 0.051 2.271
415. CHX(12) + C2H4O2X(99) OC[Pt](47) + C2H2OX(111) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.49
S298 (cal/mol*K) = -5.81
G298 (kcal/mol) = -27.76
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(99), C2H2OX(111); CHX(12), OC[Pt](47); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(12)+C2H4O2X(99)<=>OC[Pt](47)+C2H2OX(111) 1.036968e+17 0.937 29.088
416. CO.[Pt](93) + C2HOX(125) OC[Pt](47) + C2H2OX(111) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.64
S298 (cal/mol*K) = -13.13
G298 (kcal/mol) = -15.72
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HOX(125), C2H2OX(111); CO.[Pt](93), OC[Pt](47); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO.[Pt](93)+C2HOX(125)<=>OC[Pt](47)+C2H2OX(111) 3.110904e+17 0.937 29.088
417. CH2OX(27) + C2H3OX(117) OC[Pt](47) + C2H2OX(111) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -35.65
S298 (cal/mol*K) = -25.40
G298 (kcal/mol) = -28.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX(117), C2H2OX(111); CH2OX(27), OC[Pt](47); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+C2H3OX(117)<=>OC[Pt](47)+C2H2OX(111) 3.628000e+20 0.000 9.685
418. site(3) + C3H5O2X(134) OC[Pt](47) + C2H2OX(111) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -22.91
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = -19.67
! Template reaction: Surface_Dissociation ! Flux pairs: C3H5O2X(134), OC[Pt](47); C3H5O2X(134), C2H2OX(111); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H5O2X(134)<=>OC[Pt](47)+C2H2OX(111) 7.359755e+22 -0.106 6.489
420. CX(9) + C2H3OX(117) CHX(12) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.2+15.2+15.7
SurfaceArrhenius(A=(5.66185e+17,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.75
S298 (cal/mol*K) = -8.29
G298 (kcal/mol) = -29.28
! Template reaction: Surface_Abstraction ! Flux pairs: CX(9), CHX(12); C2H3OX(117), C2H2OX(111); ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(9)+C2H3OX(117)<=>CHX(12)+C2H2OX(111) 5.661851e+21 -0.156 14.209
421. CHX(12) + C2H3OX(117) CH2X(91) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = -6.72
G298 (kcal/mol) = -4.62
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(12), C2H2OX(111); C2H3OX(117), CH2X(91); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(12)+C2H3OX(117)<=>CH2X(91)+C2H2OX(111) 4.400000e+22 0.101 10.134 DUPLICATE
423. CHX(12) + C2H3OX(117) CH2X(91) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = -6.72
G298 (kcal/mol) = -4.62
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(12), CH2X(91); C2H3OX(117), C2H2OX(111); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(12)+C2H3OX(117)<=>CH2X(91)+C2H2OX(111) 4.400000e+22 0.101 10.134 DUPLICATE
424. CH2X(91) + C2H2OX(111) C[Pt](114) + C2HOX(126) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+13.9+15.1+15.7
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(69.4079,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -15.23
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -15.02
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2OX(111), C2HOX(126); CH2X(91), C[Pt](114); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2X(91)+C2H2OX(111)<=>C[Pt](114)+C2HOX(126) 3.200000e+21 0.000 16.589
425. site(3) + site(3) + C3H4O(135) CH2X(91) + C2H2OX(111) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -25.55
S298 (cal/mol*K) = -40.56
G298 (kcal/mol) = -13.46
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C3H4O(135), C2H2OX(111); site(3), CH2X(91); site(3), CH2X(91); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+C3H4O(135)<=>CH2X(91)+C2H2OX(111) 1.000e-02 0.000 10.000 STICK
426. site(3) + C3H4OX(136) CH2X(91) + C2H2OX(111) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -24.55
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = -22.34
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C3H4OX(136), C2H2OX(111); C3H4OX(136), CH2X(91); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW site(3)+C3H4OX(136)<=>CH2X(91)+C2H2OX(111) 3.282000e+20 0.000 57.651
427. CHX(12) + C3H3O2X(129) C2H2OX(111) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -25.19
S298 (cal/mol*K) = -1.98
G298 (kcal/mol) = -24.60
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(12), C2H2OX(111); C3H3O2X(129), C2H2OX(111); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(12)+C3H3O2X(129)<=>C2H2OX(111)+C2H2OX(111) 8.800000e+22 0.101 10.134
428. C2HOX(125) + C2H3OX(117) C2H2OX(111) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.21
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -20.13
! Template reaction: Surface_Abstraction ! Flux pairs: C2HOX(125), C2H2OX(111); C2H3OX(117), C2H2OX(111); ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction C2HOX(125)+C2H3OX(117)<=>C2H2OX(111)+C2H2OX(111) 2.409249e+22 0.051 5.067
429. C2H2OX(111) + C2H2OX(111) C2HOX(126) + C2H3OX(117) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+9.0+11.8+13.2
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(163.641,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 8.73
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = 8.94
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2OX(111), C2H3OX(117); C2H2OX(111), C2HOX(126); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta C2H2OX(111)+C2H2OX(111)<=>C2HOX(126)+C2H3OX(117) 3.200000e+21 0.000 39.111
430. site(3) + site(3) + C4H4O2(137) C2H2OX(111) + C2H2OX(111) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -51.29
S298 (cal/mol*K) = -41.33
G298 (kcal/mol) = -38.98
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C4H4O2(137), C2H2OX(111); site(3), C2H2OX(111); site(3), C2H2OX(111); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(3)+site(3)+C4H4O2(137)<=>C2H2OX(111)+C2H2OX(111) 1.000e-02 0.000 10.000 STICK
431. site(3) + C4H4O2X(138) C2H2OX(111) + C2H2OX(111) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -50.29
S298 (cal/mol*K) = -8.19
G298 (kcal/mol) = -47.85
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C4H4O2X(138), C2H2OX(111); C4H4O2X(138), C2H2OX(111); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW site(3)+C4H4O2X(138)<=>C2H2OX(111)+C2H2OX(111) 3.282000e+20 0.000 57.651
433. HX(4) + C2OX(139) site(3) + C2HOX(125) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C;H-*] for rate rule [*=C=C;H-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 3.81
S298 (cal/mol*K) = 9.60
G298 (kcal/mol) = 0.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2OX(139), C2HOX(125); HX(4), C2HOX(125); ! Estimated using template [*=C;H-*] for rate rule [*=C=C;H-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HX(4)+C2OX(139)<=>site(3)+C2HOX(125) 3.799000e+21 0.000 52.117
435. CX(9) + C2HO2X(28) OCX(8) + C2HOX(125) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -45.49
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -45.09
! Template reaction: Surface_Abstraction ! Flux pairs: CX(9), C2HOX(125); C2HO2X(28), OCX(8); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(9)+C2HO2X(28)<=>OCX(8)+C2HOX(125) 2.430000e+21 -0.312 28.418
436. OCX(8) + C2HOX(125) CXHO(13) + C2OX(139) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+8.1+11.2+12.8
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(180.829,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 13.10
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = 14.01
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2HOX(125), C2OX(139); OCX(8), CXHO(13); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OCX(8)+C2HOX(125)<=>CXHO(13)+C2OX(139) 3.200000e+21 0.000 43.219
438. OX(6) + C2HOX(125) HOX(10) + C2OX(139) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+8.8+11.7+13.2
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(166.08,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-H;O] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 9.35
S298 (cal/mol*K) = -5.18
G298 (kcal/mol) = 10.90
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2HOX(125), C2OX(139); OX(6), HOX(10); ! Exact match found for rate rule [C-H;O] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OX(6)+C2HOX(125)<=>HOX(10)+C2OX(139) 3.200000e+21 0.000 39.694
439. CO2X(11) + C2HOX(125) CX(9) + C2HO3X(23) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+4.0+8.2+10.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(240.873,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 57.57
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = 58.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2HOX(125), C2HO3X(23); CO2X(11), CX(9); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+C2HOX(125)<=>CX(9)+C2HO3X(23) 3.628000e+20 0.000 57.570
440. CO2X(11) + C2HOX(125) CX(9) + C2HO3X(24) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+4.5+8.5+10.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(230.555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 55.10
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = 54.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2HOX(125), C2HO3X(24); CO2X(11), CX(9); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+C2HOX(125)<=>CX(9)+C2HO3X(24) 3.628000e+20 0.000 55.104
441. CX(9) + C2H2O2X(32) CXHO(13) + C2HOX(125) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+12.5+14.5+15.5
SurfaceArrhenius(A=(7.63398e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -46.75
S298 (cal/mol*K) = -7.12
G298 (kcal/mol) = -44.63
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O2X(32), C2HOX(125); CX(9), CXHO(13); ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(9)+C2H2O2X(32)<=>CXHO(13)+C2HOX(125) 7.633977e+20 0.418 25.622
442. site(3) + C3H2O2X(140) CXHO(13) + C2HOX(125) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.4+17.9+18.1
SurfaceArrhenius(A=(1.47195e+19,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.97
S298 (cal/mol*K) = 10.04
G298 (kcal/mol) = -15.96
! Template reaction: Surface_Dissociation ! Flux pairs: C3H2O2X(140), CXHO(13); C3H2O2X(140), C2HOX(125); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation site(3)+C3H2O2X(140)<=>CXHO(13)+C2HOX(125) 1.471951e+23 -0.106 6.489
444. site(3) + C2H2O2X(45) HOX(10) + C2HOX(125) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -33.57
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -31.35
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X(45), HOX(10); C2H2O2X(45), C2HOX(125); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H2O2X(45)<=>HOX(10)+C2HOX(125) 1.460000e+24 -0.213 12.978
445. O.[Pt](37) + C2HOX(125) HX(4) + C2H2O2X(45) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+6.8+10.1+11.8
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(177.64,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 42.46
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = 44.05
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HOX(125), C2H2O2X(45); O.[Pt](37), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](37)+C2HOX(125)<=>HX(4)+C2H2O2X(45) 2.073936e+17 0.937 42.457
446. CX(9) + C2H2O2X(45) OC#[Pt](18) + C2HOX(125) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.86
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = -59.54
! Template reaction: Surface_Abstraction ! Flux pairs: CX(9), C2HOX(125); C2H2O2X(45), OC#[Pt](18); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CX(9)+C2H2O2X(45)<=>OC#[Pt](18)+C2HOX(125) 2.430000e+21 -0.312 28.418 DUPLICATE
447. CX(9) + C2H2O2X(45) OC#[Pt](18) + C2HOX(125) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.86
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = -59.54
! Template reaction: Surface_Abstraction ! Flux pairs: CX(9), OC#[Pt](18); C2H2O2X(45), C2HOX(125); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CX(9)+C2H2O2X(45)<=>OC#[Pt](18)+C2HOX(125) 2.430000e+21 -0.312 28.418 DUPLICATE
448. CX(9) + C2H3O2X(50) CH2OX(26) + C2HOX(125) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.16
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = -1.99
! Template reaction: Surface_Abstraction ! Flux pairs: CX(9), C2HOX(125); C2H3O2X(50), CH2OX(26); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(9)+C2H3O2X(50)<=>CH2OX(26)+C2HOX(125) 2.430000e+21 -0.312 28.418
449. CHX(12) + C2H2O2X(45) CH2OX(26) + C2HOX(125) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.79
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = -32.45
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(12), CH2OX(26); C2H2O2X(45), C2HOX(125); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHX(12)+C2H2O2X(45)<=>CH2OX(26)+C2HOX(125) 4.400000e+22 0.101 10.134
450. CH2OX(26) + C2HOX(125) OC[Pt](47) + C2OX(139) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.5+15.5+16.0
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(57.4318,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -18.27
S298 (cal/mol*K) = -8.31
G298 (kcal/mol) = -15.80
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2HOX(125), C2OX(139); CH2OX(26), OC[Pt](47); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2OX(26)+C2HOX(125)<=>OC[Pt](47)+C2OX(139) 3.200000e+21 0.000 13.727
451. OCX(8) + C2H2O2X(45) HOCXO(14) + C2HOX(125) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.96
S298 (cal/mol*K) = -1.95
G298 (kcal/mol) = -34.38
! Template reaction: Surface_Abstraction ! Flux pairs: OCX(8), HOCXO(14); C2H2O2X(45), C2HOX(125); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction OCX(8)+C2H2O2X(45)<=>HOCXO(14)+C2HOX(125) 1.390000e+21 0.101 4.541
452. CX(9) + C2H2O3X(62) HOCXO(14) + C2HOX(125) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81699e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.45
S298 (cal/mol*K) = -8.81
G298 (kcal/mol) = -42.83
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O3X(62), C2HOX(125); CX(9), HOCXO(14); ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(9)+C2H2O3X(62)<=>HOCXO(14)+C2HOX(125) 3.816988e+20 0.418 25.622
453. site(3) + C3H2O3X(141) HOCXO(14) + C2HOX(125) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -34.22
S298 (cal/mol*K) = 8.11
G298 (kcal/mol) = -36.63
! Template reaction: Surface_Dissociation ! Flux pairs: C3H2O3X(141), HOCXO(14); C3H2O3X(141), C2HOX(125); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H2O3X(141)<=>HOCXO(14)+C2HOX(125) 7.359755e+22 -0.106 6.489
454. OX(6) + C3H2O2X(140) CHO2X(17) + C2HOX(125) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.94
S298 (cal/mol*K) = 2.23
G298 (kcal/mol) = -24.61
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO2X(17); C3H2O2X(140), C2HOX(125); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction OX(6)+C3H2O2X(140)<=>CHO2X(17)+C2HOX(125) 6.596000e+21 0.000 0.000
455. CX(9) + C2H2O3X(78) CHO2X(17) + C2HOX(125) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+8.9+11.1+12.2
SurfaceArrhenius(A=(4.04824e+11,'m^2/(mol*s)'), n=1.08881, Ea=(114.776,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*$C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.28
S298 (cal/mol*K) = -12.04
G298 (kcal/mol) = -58.70
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O3X(78), C2HOX(125); CX(9), CHO2X(17); ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*$C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(9)+C2H2O3X(78)<=>CHO2X(17)+C2HOX(125) 4.048239e+15 1.089 27.432
456. site(3) + C3H2O3X(142) CHO2X(17) + C2HOX(125) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -54.66
S298 (cal/mol*K) = -10.40
G298 (kcal/mol) = -51.56
! Template reaction: Surface_Dissociation ! Flux pairs: C3H2O3X(142), CHO2X(17); C3H2O3X(142), C2HOX(125); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H2O3X(142)<=>CHO2X(17)+C2HOX(125) 1.460000e+24 -0.213 12.978
457. CH2X(91) + C2H2O2X(45) OC[Pt](47) + C2HOX(125) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -57.76
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -56.41
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(91), OC[Pt](47); C2H2O2X(45), C2HOX(125); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2X(91)+C2H2O2X(45)<=>OC[Pt](47)+C2HOX(125) 1.390000e+21 0.101 4.541
458. CX(9) + C2H4O2X(99) OC[Pt](47) + C2HOX(125) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81699e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.03
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -36.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(99), C2HOX(125); CX(9), OC[Pt](47); ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(9)+C2H4O2X(99)<=>OC[Pt](47)+C2HOX(125) 3.816988e+20 0.418 25.622
460. site(3) + C3H4O2X(143) OC[Pt](47) + C2HOX(125) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -22.04
S298 (cal/mol*K) = -1.46
G298 (kcal/mol) = -21.60
! Template reaction: Surface_Dissociation ! Flux pairs: C3H4O2X(143), OC[Pt](47); C3H4O2X(143), C2HOX(125); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H4O2X(143)<=>OC[Pt](47)+C2HOX(125) 7.359755e+22 -0.106 6.489
463. CX(9) + C2H3OX(117) CH2X(91) + C2HOX(125) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -15.17
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = -13.78
! Template reaction: Surface_Abstraction ! Flux pairs: CX(9), C2HOX(125); C2H3OX(117), CH2X(91); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(9)+C2H3OX(117)<=>CH2X(91)+C2HOX(125) 2.430000e+21 -0.312 28.418
464. CH2X(91) + C2HOX(125) C[Pt](114) + C2OX(139) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+13.1+14.6+15.3
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(83.5164,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -11.64
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = -11.17
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2HOX(125), C2OX(139); CH2X(91), C[Pt](114); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2X(91)+C2HOX(125)<=>C[Pt](114)+C2OX(139) 3.200000e+21 0.000 19.961
465. CX(9) + C3H3O2X(129) C2HOX(125) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.73
S298 (cal/mol*K) = 0.08
G298 (kcal/mol) = -33.76
! Template reaction: Surface_Abstraction ! Flux pairs: CX(9), C2HOX(125); C3H3O2X(129), C2H2OX(111); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(9)+C3H3O2X(129)<=>C2HOX(125)+C2H2OX(111) 4.860000e+21 -0.312 28.418
466. CHX(12) + C3H2O2X(140) C2HOX(125) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -14.38
S298 (cal/mol*K) = 10.91
G298 (kcal/mol) = -17.63
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(12), C2H2OX(111); C3H2O2X(140), C2HOX(125); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(12)+C3H2O2X(140)<=>C2HOX(125)+C2H2OX(111) 8.800000e+22 0.101 10.134
467. C2HOX(125) + C2H2OX(111) C2OX(139) + C2H3OX(117) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+8.2+11.3+12.9
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(177.749,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 12.32
S298 (cal/mol*K) = -1.56
G298 (kcal/mol) = 12.78
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2OX(111), C2H3OX(117); C2HOX(125), C2OX(139); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta C2HOX(125)+C2H2OX(111)<=>C2OX(139)+C2H3OX(117) 3.200000e+21 0.000 42.483
468. CX(9) + C3H2O2X(140) C2HOX(125) + C2HOX(125) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.92
S298 (cal/mol*K) = 12.97
G298 (kcal/mol) = -26.78
! Template reaction: Surface_Abstraction ! Flux pairs: CX(9), C2HOX(125); C3H2O2X(140), C2HOX(125); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(9)+C3H2O2X(140)<=>C2HOX(125)+C2HOX(125) 4.860000e+21 -0.312 28.418
471. site(3) + C2HO2X(144) CX(9) + HOCXO(14) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+15.5+16.5+17.0
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(58.2931,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 53.4 to 58.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.77
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = 13.71
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO2X(144), HOCXO(14); C2HO2X(144), CX(9); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 53.4 to 58.3 kJ/mol to match endothermicity of reaction. site(3)+C2HO2X(144)<=>CX(9)+HOCXO(14) 7.359755e+22 -0.106 13.932
472. site(3) + C2HO2X(29) CX(9) + CHO2X(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -37.12
S298 (cal/mol*K) = 31.64
G298 (kcal/mol) = -46.55
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO2X(29), CHO2X(17); C2HO2X(29), CX(9); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2HO2X(29)<=>CX(9)+CHO2X(17) 1.460000e+24 -0.213 12.978
474. site(3) + OCC#[Pt](145) CX(9) + OC[Pt](47) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+16.9+17.4+17.7
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(31.744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 7.59
S298 (cal/mol*K) = -7.26
G298 (kcal/mol) = 9.75
! Template reaction: Surface_Dissociation ! Flux pairs: OCC#[Pt](145), OC[Pt](47); OCC#[Pt](145), CX(9); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+OCC#[Pt](145)<=>CX(9)+OC[Pt](47) 7.359755e+22 -0.106 7.587
477. site(3) + [CH3](146) C[Pt](114) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [CH2-H;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -42.79
S298 (cal/mol*K) = -32.63
G298 (kcal/mol) = -33.07
! Template reaction: Surface_Adsorption_Single ! Flux pairs: [CH3](146), C[Pt](114); site(3), C[Pt](114); ! Estimated using template [Adsorbate;VacantSite] for rate rule [CH2-H;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single site(3)+[CH3](146)<=>C[Pt](114) 8.500e-01 0.000 0.000 STICK
478. CO2(1) + C[Pt](114) C2H3O2X(147) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.33
S298 (cal/mol*K) = -30.95
G298 (kcal/mol) = 9.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2H3O2X(147); C[Pt](114), C2H3O2X(147); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(1)+C[Pt](114)<=>C2H3O2X(147) 1.000e-01 0.000 17.462 STICK
479. CO2(1) + C[Pt](114) C2H3O2X(148) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(91.6047,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 89.6 to 91.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.41
S298 (cal/mol*K) = -27.02
G298 (kcal/mol) = 29.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2H3O2X(148); C[Pt](114), C2H3O2X(148); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 89.6 to 91.6 kJ/mol to match endothermicity of reaction. CO2(1)+C[Pt](114)<=>C2H3O2X(148) 1.000e-01 0.000 21.894 STICK
484. OCX(8) + C[Pt](114) site(3) + COC#[Pt](152) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 6.28
S298 (cal/mol*K) = -65.32
G298 (kcal/mol) = 25.74
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C[Pt](114), COC#[Pt](152); OCX(8), COC#[Pt](152); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OCX(8)+C[Pt](114)<=>site(3)+COC#[Pt](152) 3.799000e+21 0.000 52.117
486. CO2X(11) + C[Pt](114) site(3) + C2H3O2X(147) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 8.98
S298 (cal/mol*K) = -4.22
G298 (kcal/mol) = 10.24
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C[Pt](114), C2H3O2X(147); CO2X(11), C2H3O2X(147); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+C[Pt](114)<=>site(3)+C2H3O2X(147) 1.243000e+22 0.000 20.063
487. CO2X(11) + C[Pt](114) site(3) + C2H3O2X(148) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+12.8+14.9+15.9
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(125.759,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 30.06
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = 30.14
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C[Pt](114), C2H3O2X(148); CO2X(11), C2H3O2X(148); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+C[Pt](114)<=>site(3)+C2H3O2X(148) 6.250000e+24 -0.475 30.057
490. site(3) + site(3) + C2H4O(153) CXHO(13) + C[Pt](114) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -18.35
S298 (cal/mol*K) = -32.39
G298 (kcal/mol) = -8.70
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O(153), CXHO(13); site(3), C[Pt](114); site(3), C[Pt](114); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O(153)<=>CXHO(13)+C[Pt](114) 1.500e-02 0.000 1.195 STICK
491. CXHO(13) + C[Pt](114) site(3) + C2H4OX(154) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.0+9.0+11.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(226.981,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 54.25
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = 55.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C[Pt](114), C2H4OX(154); CXHO(13), C2H4OX(154); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CXHO(13)+C[Pt](114)<=>site(3)+C2H4OX(154) 7.620000e+20 0.000 54.250
492. site(3) + C2H4OX(155) CXHO(13) + C[Pt](114) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -1.09
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = -1.06
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4OX(155), C[Pt](114); C2H4OX(155), CXHO(13); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4OX(155)<=>CXHO(13)+C[Pt](114) 3.562000e+21 0.000 37.589
494. site(3) + site(3) + CO-2(92) HOX(10) + C[Pt](114) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -34.61
G298 (kcal/mol) = 3.43
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CO-2(92), C[Pt](114); site(3), HOX(10); site(3), HOX(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+CO-2(92)<=>HOX(10)+C[Pt](114) 7.500e-03 0.000 1.195 STICK
495. site(3) + CO.[Pt](93) HOX(10) + C[Pt](114) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 3.80
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = 5.51
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CO.[Pt](93), C[Pt](114); CO.[Pt](93), HOX(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+CO.[Pt](93)<=>HOX(10)+C[Pt](114) 3.562000e+21 0.000 37.589
497. HX(4) + CO.[Pt](93) O.[Pt](37) + C[Pt](114) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -10.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.08
S298 (cal/mol*K) = 7.09
G298 (kcal/mol) = -7.20
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO.[Pt](93), C[Pt](114); HX(4), O.[Pt](37); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.6 to 0.0 kJ/mol. HX(4)+CO.[Pt](93)<=>O.[Pt](37)+C[Pt](114) 1.000000e+17 0.000 0.000
498. CX(9) + CO.[Pt](93) OC#[Pt](18) + C[Pt](114) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.48
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -22.68
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), OC#[Pt](18); CX(9), C[Pt](114); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CX(9)+CO.[Pt](93)<=>OC#[Pt](18)+C[Pt](114) 1.405000e+24 -0.101 22.156
499. site(3) + C2H4OX(156) OC#[Pt](18) + C[Pt](114) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 3.66
S298 (cal/mol*K) = -2.37
G298 (kcal/mol) = 4.37
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX(156), C[Pt](114); C2H4OX(156), OC#[Pt](18); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H4OX(156)<=>OC#[Pt](18)+C[Pt](114) 7.359755e+22 -0.106 6.489
500. CHX(12) + CO.[Pt](93) CH2OX(26) + C[Pt](114) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81699e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.58
S298 (cal/mol*K) = -2.76
G298 (kcal/mol) = 4.40
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), CH2OX(26); CHX(12), C[Pt](114); ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHX(12)+CO.[Pt](93)<=>CH2OX(26)+C[Pt](114) 3.816988e+20 0.418 25.622
502. site(3) + CC(O)[Pt](157) CH2OX(26) + C[Pt](114) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+15.6+16.6+17.0
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(56.1091,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 13.41
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = 13.26
! Template reaction: Surface_Dissociation ! Flux pairs: CC(O)[Pt](157), C[Pt](114); CC(O)[Pt](157), CH2OX(26); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+CC(O)[Pt](157)<=>CH2OX(26)+C[Pt](114) 7.359755e+22 -0.106 13.410
503. CH2X(91) + CH2O2X(46) HOCXO(14) + C[Pt](114) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -54.79
S298 (cal/mol*K) = 13.65
G298 (kcal/mol) = -58.86
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2O2X(46), HOCXO(14); CH2X(91), C[Pt](114); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CH2X(91)+CH2O2X(46)<=>HOCXO(14)+C[Pt](114) 6.400000e+21 0.000 0.000
506. OCX(8) + CO.[Pt](93) HOCXO(14) + C[Pt](114) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.42
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = 2.48
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), HOCXO(14); OCX(8), C[Pt](114); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW OCX(8)+CO.[Pt](93)<=>HOCXO(14)+C[Pt](114) 1.036968e+17 0.937 29.088
507. site(3) + site(3) + C2H4O2(158) HOCXO(14) + C[Pt](114) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -13.89
S298 (cal/mol*K) = -30.93
G298 (kcal/mol) = -4.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(158), HOCXO(14); site(3), C[Pt](114); site(3), C[Pt](114); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O2(158)<=>HOCXO(14)+C[Pt](114) 1.500e-02 0.000 1.195 STICK
508. HOCXO(14) + C[Pt](114) site(3) + C2H4O2X(159) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+5.7+9.4+11.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(213.82,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 51.10
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = 54.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C[Pt](114), C2H4O2X(159); HOCXO(14), C2H4O2X(159); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HOCXO(14)+C[Pt](114)<=>site(3)+C2H4O2X(159) 7.620000e+20 0.000 51.104
509. site(3) + C2H4O2X(160) HOCXO(14) + C[Pt](114) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -11.49
S298 (cal/mol*K) = -24.01
G298 (kcal/mol) = -4.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O2X(160), C[Pt](114); C2H4O2X(160), HOCXO(14); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4O2X(160)<=>HOCXO(14)+C[Pt](114) 3.562000e+21 0.000 37.589
512. OX(6) + C2H4OX(155) CHO2X(17) + C[Pt](114) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.06
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = -9.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), CHO2X(17); OX(6), C[Pt](114); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4OX(155)<=>CHO2X(17)+C[Pt](114) 1.405000e+24 -0.101 22.156
513. site(3) + site(3) + C2H4O2(161) CHO2X(17) + C[Pt](114) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -37.39
S298 (cal/mol*K) = -42.88
G298 (kcal/mol) = -24.61
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(161), CHO2X(17); site(3), C[Pt](114); site(3), C[Pt](114); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O2(161)<=>CHO2X(17)+C[Pt](114) 7.500e-03 0.000 1.195 STICK
514. site(3) + C2H4O2X(162) CHO2X(17) + C[Pt](114) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -13.90
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -11.59
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O2X(162), C[Pt](114); C2H4O2X(162), CHO2X(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4O2X(162)<=>CHO2X(17)+C[Pt](114) 3.562000e+21 0.000 37.589
516. CH2X(91) + CO.[Pt](93) C[Pt](114) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.39
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -19.55
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), OC[Pt](47); CH2X(91), C[Pt](114); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2X(91)+CO.[Pt](93)<=>C[Pt](114)+OC[Pt](47) 3.110904e+17 0.937 29.088 DUPLICATE
517. CH2X(91) + CO.[Pt](93) C[Pt](114) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.39
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -19.55
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), OC[Pt](47); CH2X(91), C[Pt](114); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(91)+CO.[Pt](93)<=>C[Pt](114)+OC[Pt](47) 1.036968e+17 0.937 29.088 DUPLICATE
519. site(3) + site(3) + CCO(163) C[Pt](114) + OC[Pt](47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -16.11
S298 (cal/mol*K) = -36.53
G298 (kcal/mol) = -5.22
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CCO(163), OC[Pt](47); site(3), C[Pt](114); site(3), C[Pt](114); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+CCO(163)<=>C[Pt](114)+OC[Pt](47) 1.500e-02 0.000 1.195 STICK
520. site(3) + CCO.[Pt](164) C[Pt](114) + OC[Pt](47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.81
S298 (cal/mol*K) = -5.53
G298 (kcal/mol) = -9.16
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CCO.[Pt](164), C[Pt](114); CCO.[Pt](164), OC[Pt](47); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+CCO.[Pt](164)<=>C[Pt](114)+OC[Pt](47) 3.562000e+21 0.000 37.589
522. site(3) + C2H4X(165) CHX(12) + C[Pt](114) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.18
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = -2.34
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4X(165), C[Pt](114); C2H4X(165), CHX(12); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H4X(165)<=>CHX(12)+C[Pt](114) 7.359755e+22 -0.106 6.489
524. site(3) + CC[Pt](166) CH2X(91) + C[Pt](114) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+15.5+16.5+17.0
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(59.0111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 14.10
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = 14.40
! Template reaction: Surface_Dissociation ! Flux pairs: CC[Pt](166), C[Pt](114); CC[Pt](166), CH2X(91); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+CC[Pt](166)<=>CH2X(91)+C[Pt](114) 7.359755e+22 -0.106 14.104
525. CH2X(91) + C2H3OX(117) C[Pt](114) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -23.96
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(91), C[Pt](114); C2H3OX(117), C2H2OX(111); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(91)+C2H3OX(117)<=>C[Pt](114)+C2H2OX(111) 4.282158e+21 0.051 2.271
526. CHX(12) + C2H4OX(155) C[Pt](114) + C2H2OX(111) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.50
S298 (cal/mol*K) = 0.78
G298 (kcal/mol) = -2.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), C2H2OX(111); CHX(12), C[Pt](114); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(12)+C2H4OX(155)<=>C[Pt](114)+C2H2OX(111) 1.036968e+17 0.937 29.088
528. site(3) + C3H5OX(167) C[Pt](114) + C2H2OX(111) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.83
S298 (cal/mol*K) = 4.64
G298 (kcal/mol) = -7.22
! Template reaction: Surface_Dissociation ! Flux pairs: C3H5OX(167), C[Pt](114); C3H5OX(167), C2H2OX(111); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H5OX(167)<=>C[Pt](114)+C2H2OX(111) 7.359755e+22 -0.106 6.489
529. CX(9) + C2H4OX(155) C[Pt](114) + C2HOX(125) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81699e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.04
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -11.89
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), C2HOX(125); CX(9), C[Pt](114); ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(9)+C2H4OX(155)<=>C[Pt](114)+C2HOX(125) 3.816988e+20 0.418 25.622
530. site(3) + C3H4OX(168) C[Pt](114) + C2HOX(125) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -9.06
S298 (cal/mol*K) = 5.80
G298 (kcal/mol) = -10.79
! Template reaction: Surface_Dissociation ! Flux pairs: C3H4OX(168), C[Pt](114); C3H4OX(168), C2HOX(125); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H4OX(168)<=>C[Pt](114)+C2HOX(125) 7.359755e+22 -0.106 6.489
531. site(3) + CC#[Pt](169) CX(9) + C[Pt](114) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+12.2+14.3+15.3
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(121.359,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 29.01
S298 (cal/mol*K) = 4.72
G298 (kcal/mol) = 27.60
! Template reaction: Surface_Dissociation ! Flux pairs: CC#[Pt](169), C[Pt](114); CC#[Pt](169), CX(9); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+CC#[Pt](169)<=>CX(9)+C[Pt](114) 7.359755e+22 -0.106 29.005
533. site(3) + site(3) + CC(170) C[Pt](114) + C[Pt](114) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.015, n=0, Ea=(20.8169,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 19.9 to 20.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.77
S298 (cal/mol*K) = -27.12
G298 (kcal/mol) = 12.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CC(170), C[Pt](114); site(3), C[Pt](114); site(3), C[Pt](114); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 19.9 to 20.8 kJ/mol to match endothermicity of reaction. site(3)+site(3)+CC(170)<=>C[Pt](114)+C[Pt](114) 1.500e-02 0.000 4.975 STICK
534. site(3) + CC.[Pt](171) C[Pt](114) + C[Pt](114) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 10.77
S298 (cal/mol*K) = -11.80
G298 (kcal/mol) = 14.29
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CC.[Pt](171), C[Pt](114); CC.[Pt](171), C[Pt](114); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+CC.[Pt](171)<=>C[Pt](114)+C[Pt](114) 3.562000e+21 0.000 37.589
538. CO2X(11) + C.[Pt](150) HX(4) + C2H3O2X(147) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+9.8+11.7+12.6
SurfaceArrhenius(A=(8.2955e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.89
S298 (cal/mol*K) = -26.95
G298 (kcal/mol) = 22.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2X(11), C2H3O2X(147); C.[Pt](150), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2X(11)+C.[Pt](150)<=>HX(4)+C2H3O2X(147) 8.295498e+14 1.249 22.128
539. CO2X(11) + C.[Pt](150) HX(4) + C2H3O2X(148) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+6.8+9.6+11.1
SurfaceArrhenius(A=(8.2955e+10,'m^2/(mol*s)'), n=1.24904, Ea=(150.484,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 35.97
S298 (cal/mol*K) = -23.02
G298 (kcal/mol) = 42.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2X(11), C2H3O2X(148); C.[Pt](150), HX(4); ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2X(11)+C.[Pt](150)<=>HX(4)+C2H3O2X(148) 8.295498e+14 1.249 35.967
541. HX(4) + C2H4OX(155) CXHO(13) + C.[Pt](150) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -14.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.00
S298 (cal/mol*K) = 22.64
G298 (kcal/mol) = -13.74
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(155), CXHO(13); HX(4), C.[Pt](150); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.6 to 0.0 kJ/mol. HX(4)+C2H4OX(155)<=>CXHO(13)+C.[Pt](150) 1.000000e+17 0.000 0.000
542. HX(4) + CO.[Pt](93) HOX(10) + C.[Pt](150) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -4.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.11
S298 (cal/mol*K) = 17.01
G298 (kcal/mol) = -7.18
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO.[Pt](93), C.[Pt](150); HX(4), HOX(10); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -4.4 to 0.0 kJ/mol. HX(4)+CO.[Pt](93)<=>HOX(10)+C.[Pt](150) 1.000000e+17 0.000 0.000
543. OC#[Pt](18) + C.[Pt](150) HX(4) + C2H4OX(156) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.25
S298 (cal/mol*K) = -20.36
G298 (kcal/mol) = 8.32
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OC#[Pt](18), C2H4OX(156); C.[Pt](150), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW OC#[Pt](18)+C.[Pt](150)<=>HX(4)+C2H4OX(156) 4.147872e+17 0.937 29.088
544. CH2OX(26) + C.[Pt](150) HX(4) + CC(O)[Pt](157) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.50
S298 (cal/mol*K) = -23.22
G298 (kcal/mol) = -0.58
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(26), CC(O)[Pt](157); C.[Pt](150), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2OX(26)+C.[Pt](150)<=>HX(4)+CC(O)[Pt](157) 4.147872e+17 0.937 29.088
546. HX(4) + C2H4O2X(160) HOCXO(14) + C.[Pt](150) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.40
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -17.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O2X(160), HOCXO(14); HX(4), C.[Pt](150); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.4 to 0.0 kJ/mol. HX(4)+C2H4O2X(160)<=>HOCXO(14)+C.[Pt](150) 1.000000e+17 0.000 0.000
548. HX(4) + C2H4O2X(162) CHO2X(17) + C.[Pt](150) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -41.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.81
S298 (cal/mol*K) = 15.00
G298 (kcal/mol) = -24.28
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O2X(162), CHO2X(17); HX(4), C.[Pt](150); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -41.4 to 0.0 kJ/mol. HX(4)+C2H4O2X(162)<=>CHO2X(17)+C.[Pt](150) 1.000000e+17 0.000 0.000
549. C[Pt](114) + CO.[Pt](93) OC[Pt](47) + C.[Pt](150) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -38.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.46
S298 (cal/mol*K) = 11.90
G298 (kcal/mol) = -22.01
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO.[Pt](93), OC[Pt](47); C[Pt](114), C.[Pt](150); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -38.6 to 0.0 kJ/mol. C[Pt](114)+CO.[Pt](93)<=>OC[Pt](47)+C.[Pt](150) 3.000000e+17 0.000 0.000
550. HX(4) + CCO.[Pt](164) OC[Pt](47) + C.[Pt](150) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -35.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.72
S298 (cal/mol*K) = 17.20
G298 (kcal/mol) = -21.84
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CCO.[Pt](164), OC[Pt](47); HX(4), C.[Pt](150); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.0 to 0.0 kJ/mol. HX(4)+CCO.[Pt](164)<=>OC[Pt](47)+C.[Pt](150) 1.000000e+17 0.000 0.000
551. CHX(12) + C.[Pt](150) HX(4) + C2H4X(165) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.09
S298 (cal/mol*K) = -26.62
G298 (kcal/mol) = 15.03
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](150), C2H4X(165); CHX(12), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHX(12)+C.[Pt](150)<=>HX(4)+C2H4X(165) 4.147872e+17 0.937 29.088
552. CH2X(91) + C.[Pt](150) HX(4) + CC[Pt](166) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.19
S298 (cal/mol*K) = -21.73
G298 (kcal/mol) = -1.72
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](150), CC[Pt](166); CH2X(91), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2X(91)+C.[Pt](150)<=>HX(4)+CC[Pt](166) 4.147872e+17 0.937 29.088
553. C.[Pt](150) + C2H2OX(111) C[Pt](114) + C2H3OX(117) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.04
S298 (cal/mol*K) = -14.69
G298 (kcal/mol) = 26.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3OX(117); C.[Pt](150), C[Pt](114); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](150)+C2H2OX(111)<=>C[Pt](114)+C2H3OX(117) 4.147872e+17 0.937 29.088
554. C.[Pt](150) + C2H2OX(111) HX(4) + C3H5OX(167) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.74
S298 (cal/mol*K) = -27.37
G298 (kcal/mol) = 19.90
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C3H5OX(167); C.[Pt](150), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](150)+C2H2OX(111)<=>HX(4)+C3H5OX(167) 4.147872e+17 0.937 29.088
555. C.[Pt](150) + C2HOX(125) HX(4) + C3H4OX(168) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.97
S298 (cal/mol*K) = -28.53
G298 (kcal/mol) = 23.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HOX(125), C3H4OX(168); C.[Pt](150), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](150)+C2HOX(125)<=>HX(4)+C3H4OX(168) 4.147872e+17 0.937 29.088
556. CX(9) + C.[Pt](150) HX(4) + CC#[Pt](169) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -23.10
S298 (cal/mol*K) = -27.45
G298 (kcal/mol) = -14.92
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](150), CC#[Pt](169); CX(9), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CX(9)+C.[Pt](150)<=>HX(4)+CC#[Pt](169) 4.147872e+17 0.937 29.088
557. C[Pt](114) + C.[Pt](150) HX(4) + CC.[Pt](171) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_Single_vdW Ea raised from -10.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.86
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -1.60
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C.[Pt](150), CC.[Pt](171); C[Pt](114), HX(4); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.2 to 0.0 kJ/mol. C[Pt](114)+C.[Pt](150)<=>HX(4)+CC.[Pt](171) 4.000000e+17 0.000 0.000
558. site(3) + C2H3O(172) C2H3OX(151) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -63.55
S298 (cal/mol*K) = -37.30
G298 (kcal/mol) = -52.44
! Template reaction: Surface_Adsorption_Single ! Flux pairs: C2H3O(172), C2H3OX(151); site(3), C2H3OX(151); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single site(3)+C2H3O(172)<=>C2H3OX(151) 8.500e-01 0.000 0.000 STICK
559. HX(4) + C2H2O(115) C2H3OX(151) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -47.56
S298 (cal/mol*K) = -32.22
G298 (kcal/mol) = -37.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HX(4), C2H3OX(151); C2H2O(115), C2H3OX(151); ! Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(4)+C2H2O(115)<=>C2H3OX(151) 5.000e-02 0.000 17.462 STICK
560. C2H3OX(151) C2H3OX(117) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+6.9+8.9+9.9
SurfaceArrhenius(A=(7.5e+12,'s^-1'), n=0, Ea=(115.137,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Migration""")
H298 (kcal/mol) = 27.52
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = 26.72
! Template reaction: Surface_Migration ! Flux pairs: C2H3OX(151), C2H3OX(117); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Migration C2H3OX(151)<=>C2H3OX(117) 7.500000e+12 0.000 27.518
561. CO2(1) + C2H3OX(151) C3H3O3X(173) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(167.853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 40.12
S298 (cal/mol*K) = -27.50
G298 (kcal/mol) = 48.31
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C3H3O3X(173); C2H3OX(151), C3H3O3X(173); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(1)+C2H3OX(151)<=>C3H3O3X(173) 1.000e-01 0.000 40.118 STICK
562. CO2(1) + C2H3OX(151) C3H3O3X(174) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(164.717,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 164.5 to 164.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.32
S298 (cal/mol*K) = -23.63
G298 (kcal/mol) = 46.37
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C3H3O3X(174); C2H3OX(151), C3H3O3X(174); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 164.5 to 164.7 kJ/mol to match endothermicity of reaction. CO2(1)+C2H3OX(151)<=>C3H3O3X(174) 1.000e-01 0.000 39.368 STICK
563. HX(4) + C2H2OX(116) site(3) + C2H3OX(151) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+14.2+15.8+16.7
SurfaceArrhenius(A=(1.0053e+20,'m^2/(mol*s)'), n=-0.2375, Ea=(98.159,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C;H*] for rate rule [C=C;H*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -16.06
S298 (cal/mol*K) = 0.05
G298 (kcal/mol) = -16.08
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C2H2OX(116), C2H3OX(151); HX(4), C2H3OX(151); ! Estimated using template [C;H*] for rate rule [C=C;H*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW HX(4)+C2H2OX(116)<=>site(3)+C2H3OX(151) 1.005298e+24 -0.237 23.461
564. site(3) + site(3) + C2H4O(153) HX(4) + C2H3OX(151) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.82
S298 (cal/mol*K) = -35.52
G298 (kcal/mol) = -22.24
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O(153), C2H3OX(151); site(3), HX(4); site(3), HX(4); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O(153)<=>HX(4)+C2H3OX(151) 7.500e-03 0.000 1.195 STICK
565. HX(4) + C2H3OX(151) site(3) + C2H4OX(156) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 11.42
S298 (cal/mol*K) = -1.25
G298 (kcal/mol) = 11.80
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HX(4), C2H4OX(156); C2H3OX(151), C2H4OX(156); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta HX(4)+C2H3OX(151)<=>site(3)+C2H4OX(156) 7.620000e+20 0.000 20.985
566. site(3) + C2H4OX(155) HX(4) + C2H3OX(151) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.9+14.9+15.4
SurfaceArrhenius(A=(3.85e+20,'cm^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -15.56
S298 (cal/mol*K) = -3.22
G298 (kcal/mol) = -14.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4OX(155), HX(4); C2H4OX(155), C2H3OX(151); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW site(3)+C2H4OX(155)<=>HX(4)+C2H3OX(151) 3.850000e+20 0.087 13.337
567. [H][H].[Pt](15) + C2H2OX(116) HX(4) + C2H3OX(151) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.2+11.1+12.0
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C;Adsorbate2] for rate rule [C=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -27.83
S298 (cal/mol*K) = -21.28
G298 (kcal/mol) = -21.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2H2OX(116), C2H3OX(151); [H][H].[Pt](15), HX(4); ! Estimated using template [C;Adsorbate2] for rate rule [C=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW [H][H].[Pt](15)+C2H2OX(116)<=>HX(4)+C2H3OX(151) 2.073875e+14 1.249 22.128
568. HX(4) + C2H4OX(155) [H][H].[Pt](15) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -7.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.79
S298 (cal/mol*K) = 18.11
G298 (kcal/mol) = -9.18
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); HX(4), [H][H].[Pt](15); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -7.9 to 0.0 kJ/mol. HX(4)+C2H4OX(155)<=>[H][H].[Pt](15)+C2H3OX(151) 1.000000e+17 0.000 0.000
569. OCX(8) + COC#[Pt](152) OCX(8) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+11.5+13.5+14.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(114.199,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -3.84
S298 (cal/mol*K) = 68.74
G298 (kcal/mol) = -24.32
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: COC#[Pt](152), C2H3OX(151); OCX(8), OCX(8); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OCX(8)+COC#[Pt](152)<=>OCX(8)+C2H3OX(151) 3.200000e+21 0.000 27.294
570. CXHO(13) + C2H2OX(116) OCX(8) + C2H3OX(151) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [C=C;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -32.97
S298 (cal/mol*K) = -6.50
G298 (kcal/mol) = -31.03
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(116), C2H3OX(151); CXHO(13), OCX(8); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [C=C;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CXHO(13)+C2H2OX(116)<=>OCX(8)+C2H3OX(151) 1.814000e+20 0.000 9.685
571. site(3) + C3H3O2X(175) OCX(8) + C2H3OX(151) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -39.74
S298 (cal/mol*K) = -5.03
G298 (kcal/mol) = -38.24
! Template reaction: Surface_Dissociation ! Flux pairs: C3H3O2X(175), C2H3OX(151); C3H3O2X(175), OCX(8); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H3O2X(175)<=>OCX(8)+C2H3OX(151) 7.359755e+22 -0.106 6.489
572. OCX(8) + C2H3OX(151) site(3) + C3H3O2X(176) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4+3.6+8.2+10.6
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(268.023,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 64.06
S298 (cal/mol*K) = -25.17
G298 (kcal/mol) = 71.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2H3OX(151), C3H3O2X(176); OCX(8), C3H3O2X(176); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OCX(8)+C2H3OX(151)<=>site(3)+C3H3O2X(176) 3.799000e+21 0.000 64.059
574. HOX(10) + C2H2OX(116) OX(6) + C2H3OX(151) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -29.22
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = -27.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(116), C2H3OX(151); HOX(10), OX(6); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HOX(10)+C2H2OX(116)<=>OX(6)+C2H3OX(151) 1.814000e+20 0.000 9.685
575. site(3) + C2H3O2X(147) OX(6) + C2H3OX(151) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.0+9.0+11.0
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(227.705,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C=O;VacantSite Exact match found for rate rule [O-C=O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.46
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = -17.25
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(147), C2H3OX(151); C2H3O2X(147), OX(6); ! From training reaction 28 used for O-C=O;VacantSite ! Exact match found for rate rule [O-C=O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H3O2X(147)<=>OX(6)+C2H3OX(151) 8.733000e+20 0.000 54.423
576. CO2X(11) + C2H3OX(151) site(3) + C3H3O3X(173) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+7.4+11.0+12.8
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(204.048,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 48.77
S298 (cal/mol*K) = -0.77
G298 (kcal/mol) = 49.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C2H3OX(151), C3H3O3X(173); CO2X(11), C3H3O3X(173); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+C2H3OX(151)<=>site(3)+C3H3O3X(173) 1.243000e+22 0.000 48.769
577. CO2X(11) + C2H3OX(151) site(3) + C3H3O3X(174) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+8.9+12.3+14.0
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(200.73,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 47.98
S298 (cal/mol*K) = 3.10
G298 (kcal/mol) = 47.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C2H3OX(151), C3H3O3X(174); CO2X(11), C3H3O3X(174); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+C2H3OX(151)<=>site(3)+C3H3O3X(174) 6.250000e+24 -0.475 47.976
578. CO2X(11) + C2H3OX(151) OCX(8) + C2H3O2X(147) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.54
S298 (cal/mol*K) = -7.64
G298 (kcal/mol) = 8.82
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX(151), C2H3O2X(147); CO2X(11), OCX(8); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+C2H3OX(151)<=>OCX(8)+C2H3O2X(147) 3.628000e+20 0.000 9.685
579. CO2X(11) + C2H3OX(151) OCX(8) + C2H3O2X(148) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+10.5+12.5+13.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(115.556,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 27.62
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = 28.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX(151), C2H3O2X(148); CO2X(11), OCX(8); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+C2H3OX(151)<=>OCX(8)+C2H3O2X(148) 3.628000e+20 0.000 27.618
580. OCX(8) + C2H4OX(154) CXHO(13) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -51.81
S298 (cal/mol*K) = 8.08
G298 (kcal/mol) = -54.22
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4OX(154), C2H3OX(151); OCX(8), CXHO(13); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OCX(8)+C2H4OX(154)<=>CXHO(13)+C2H3OX(151) 3.200000e+21 0.000 0.000
581. OCX(8) + C2H4OX(156) CXHO(13) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+9.6+12.3+13.6
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(150.871,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 5.48
S298 (cal/mol*K) = 7.80
G298 (kcal/mol) = 3.16
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4OX(156), C2H3OX(151); OCX(8), CXHO(13); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OCX(8)+C2H4OX(156)<=>CXHO(13)+C2H3OX(151) 3.200000e+21 0.000 36.059
582. CXHO(13) + C2H3OX(151) CH2OX(27) + C2H2OX(116) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+7.4+10.9+12.7
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(203.319,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 34.17
S298 (cal/mol*K) = 14.89
G298 (kcal/mol) = 29.73
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H2OX(116); CXHO(13), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW CXHO(13)+C2H3OX(151)<=>CH2OX(27)+C2H2OX(116) 9.600000e+21 0.000 48.594
583. OCX(8) + C2H4OX(155) CXHO(13) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.35
S298 (cal/mol*K) = 3.33
G298 (kcal/mol) = 0.36
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); OCX(8), CXHO(13); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OCX(8)+C2H4OX(155)<=>CXHO(13)+C2H3OX(151) 1.036968e+17 0.937 29.088 DUPLICATE
584. OCX(8) + C2H4OX(155) CXHO(13) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.35
S298 (cal/mol*K) = 3.33
G298 (kcal/mol) = 0.36
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); OCX(8), CXHO(13); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OCX(8)+C2H4OX(155)<=>CXHO(13)+C2H3OX(151) 1.036968e+17 0.937 29.088 DUPLICATE
585. site(3) + site(3) + C3H4O2(177) CXHO(13) + C2H3OX(151) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -51.68
S298 (cal/mol*K) = -32.35
G298 (kcal/mol) = -42.03
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H4O2(177), C2H3OX(151); site(3), CXHO(13); site(3), CXHO(13); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C3H4O2(177)<=>CXHO(13)+C2H3OX(151) 1.500e-02 0.000 1.195 STICK
586. CXHO(13) + C2H3OX(151) site(3) + C3H4O2X(178) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+4.1+8.4+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(244.214,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 58.37
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = 59.80
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2H3OX(151), C3H4O2X(178); CXHO(13), C3H4O2X(178); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CXHO(13)+C2H3OX(151)<=>site(3)+C3H4O2X(178) 7.620000e+20 0.000 58.368
587. CXHO(13) + C2H3OX(151) site(3) + C3H4O2X(179) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6+3.1+7.7+10.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(263.237,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 62.92
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = 64.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CXHO(13), C3H4O2X(179); C2H3OX(151), C3H4O2X(179); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CXHO(13)+C2H3OX(151)<=>site(3)+C3H4O2X(179) 7.620000e+20 0.000 62.915
588. site(3) + C3H4O2X(180) CXHO(13) + C2H3OX(151) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -49.28
S298 (cal/mol*K) = -25.43
G298 (kcal/mol) = -41.70
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C3H4O2X(180), C2H3OX(151); C3H4O2X(180), CXHO(13); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C3H4O2X(180)<=>CXHO(13)+C2H3OX(151) 3.562000e+21 0.000 37.589
589. OX(6) + C2H4OX(156) HOX(10) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(20.1168,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [O-H;O] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 1.73
S298 (cal/mol*K) = 5.66
G298 (kcal/mol) = 0.05
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4OX(156), C2H3OX(151); OX(6), HOX(10); ! Exact match found for rate rule [O-H;O] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OX(6)+C2H4OX(156)<=>HOX(10)+C2H3OX(151) 3.200000e+21 0.000 4.808
590. HOX(10) + C2H3OX(151) O.[Pt](37) + C2H2OX(116) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+11.4+13.6+14.7
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(126.515,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-H;OH] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 7.18
S298 (cal/mol*K) = 12.75
G298 (kcal/mol) = 3.37
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H2OX(116); HOX(10), O.[Pt](37); ! Exact match found for rate rule [C-H;OH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(10)+C2H3OX(151)<=>O.[Pt](37)+C2H2OX(116) 9.600000e+21 0.000 30.238
591. OCX(8) + CO.[Pt](93) HOX(10) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.24
S298 (cal/mol*K) = -2.29
G298 (kcal/mol) = 6.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), C2H3OX(151); OCX(8), HOX(10); ! Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OCX(8)+CO.[Pt](93)<=>HOX(10)+C2H3OX(151) 1.036968e+17 0.937 29.088
592. OX(6) + C2H4OX(155) HOX(10) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.40
S298 (cal/mol*K) = 1.19
G298 (kcal/mol) = -2.76
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); OX(6), HOX(10); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OX(6)+C2H4OX(155)<=>HOX(10)+C2H3OX(151) 1.405000e+24 -0.101 22.156
593. site(3) + site(3) + C2H4O2(158) HOX(10) + C2H3OX(151) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -10.06
S298 (cal/mol*K) = -33.02
G298 (kcal/mol) = -0.22
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(158), C2H3OX(151); site(3), HOX(10); site(3), HOX(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O2(158)<=>HOX(10)+C2H3OX(151) 7.500e-03 0.000 1.195 STICK
594. HOX(10) + C2H3OX(151) site(3) + C2H4O2X(181) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.0-4.6+2.6+6.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(410.789,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 98.18
S298 (cal/mol*K) = -4.49
G298 (kcal/mol) = 99.52
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOX(10), C2H4O2X(181); C2H3OX(151), C2H4O2X(181); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HOX(10)+C2H3OX(151)<=>site(3)+C2H4O2X(181) 7.620000e+20 0.000 98.181
595. site(3) + C2H4O2X(160) HOX(10) + C2H3OX(151) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -7.66
S298 (cal/mol*K) = -26.10
G298 (kcal/mol) = 0.11
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O2X(160), C2H3OX(151); C2H4O2X(160), HOX(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4O2X(160)<=>HOX(10)+C2H3OX(151) 3.562000e+21 0.000 37.589
596. HOX(10) + C2H4OX(155) O.[Pt](37) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -51.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.45
S298 (cal/mol*K) = 9.58
G298 (kcal/mol) = -27.30
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); HOX(10), O.[Pt](37); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -51.1 to 0.0 kJ/mol. HOX(10)+C2H4OX(155)<=>O.[Pt](37)+C2H3OX(151) 1.000000e+17 0.000 0.000
597. HX(4) + C2H4O2X(160) O.[Pt](37) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -34.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.55
S298 (cal/mol*K) = -13.29
G298 (kcal/mol) = -12.59
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O2X(160), C2H3OX(151); HX(4), O.[Pt](37); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -34.6 to 0.0 kJ/mol. HX(4)+C2H4O2X(160)<=>O.[Pt](37)+C2H3OX(151) 1.000000e+17 0.000 0.000
598. OC#[Pt](18) + C2H3OX(151) OCX(8) + C2H4OX(156) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.10
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = -5.79
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX(151), OCX(8); OC#[Pt](18), C2H4OX(156); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OC#[Pt](18)+C2H3OX(151)<=>OCX(8)+C2H4OX(156) 4.400000e+22 0.101 10.134
599. CX(9) + C2H4O2X(160) OC#[Pt](18) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -35.95
S298 (cal/mol*K) = -26.43
G298 (kcal/mol) = -28.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(160), C2H3OX(151); CX(9), OC#[Pt](18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*$C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CX(9)+C2H4O2X(160)<=>OC#[Pt](18)+C2H3OX(151) 1.405000e+24 -0.101 22.156
600. CH2OX(26) + C2H2OX(116) OC#[Pt](18) + C2H3OX(151) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -28.50
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = -27.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(116), C2H3OX(151); CH2OX(26), OC#[Pt](18); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(26)+C2H2OX(116)<=>OC#[Pt](18)+C2H3OX(151) 1.814000e+20 0.000 9.685
601. site(3) + C3H4O2X(182) OC#[Pt](18) + C2H3OX(151) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -40.37
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -38.93
! Template reaction: Surface_Dissociation ! Flux pairs: C3H4O2X(182), C2H3OX(151); C3H4O2X(182), OC#[Pt](18); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H4O2X(182)<=>OC#[Pt](18)+C2H3OX(151) 7.359755e+22 -0.106 6.489
602. CH2OX(26) + C2H3OX(151) OCX(8) + CC(O)[Pt](157) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -15.85
S298 (cal/mol*K) = -3.92
G298 (kcal/mol) = -14.68
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX(151), OCX(8); CH2OX(26), CC(O)[Pt](157); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(26)+C2H3OX(151)<=>OCX(8)+CC(O)[Pt](157) 1.390000e+21 0.101 4.541
603. CHX(12) + C2H4O2X(160) CH2OX(26) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81699e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.89
S298 (cal/mol*K) = -23.15
G298 (kcal/mol) = -0.99
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(160), C2H3OX(151); CHX(12), CH2OX(26); ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-OH;*#CH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHX(12)+C2H4O2X(160)<=>CH2OX(26)+C2H3OX(151) 3.816988e+20 0.418 25.622
604. OC#[Pt](18) + C2H4OX(155) CH2OX(26) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.12
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -3.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); OC#[Pt](18), CH2OX(26); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW OC#[Pt](18)+C2H4OX(155)<=>CH2OX(26)+C2H3OX(151) 1.036968e+17 0.937 29.088
605. OC[Pt](47) + C2H2OX(116) CH2OX(26) + C2H3OX(151) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [C=C;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -1.60
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -1.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(116), C2H3OX(151); OC[Pt](47), CH2OX(26); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [C=C;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW OC[Pt](47)+C2H2OX(116)<=>CH2OX(26)+C2H3OX(151) 3.628000e+20 0.000 9.685
606. site(3) + C3H5O2X(183) CH2OX(26) + C2H3OX(151) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+15.3+16.4+16.9
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(61.9388,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 57.4 to 61.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.72
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = 11.65
! Template reaction: Surface_Dissociation ! Flux pairs: C3H5O2X(183), C2H3OX(151); C3H5O2X(183), CH2OX(26); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 57.4 to 61.9 kJ/mol to match endothermicity of reaction. site(3)+C3H5O2X(183)<=>CH2OX(26)+C2H3OX(151) 7.359755e+22 -0.106 14.804
607. OCX(8) + C2H4O2X(159) HOCXO(14) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -48.67
S298 (cal/mol*K) = 13.49
G298 (kcal/mol) = -52.69
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4O2X(159), C2H3OX(151); OCX(8), HOCXO(14); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OCX(8)+C2H4O2X(159)<=>HOCXO(14)+C2H3OX(151) 3.200000e+21 0.000 0.000
608. OCX(8) + C2H4O2X(181) HOCXO(14) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -99.57
S298 (cal/mol*K) = 9.99
G298 (kcal/mol) = -102.55
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4O2X(181), C2H3OX(151); OCX(8), HOCXO(14); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OCX(8)+C2H4O2X(181)<=>HOCXO(14)+C2H3OX(151) 3.200000e+21 0.000 0.000
609. HOCXO(14) + C2H3OX(151) CO2X(11) + C2H4OX(155) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+9.6+12.3+13.6
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(150.794,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 15.71
S298 (cal/mol*K) = 5.02
G298 (kcal/mol) = 14.21
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H4OX(155); HOCXO(14), CO2X(11); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOCXO(14)+C2H3OX(151)<=>CO2X(11)+C2H4OX(155) 3.200000e+21 0.000 36.041
610. HOCXO(14) + C2H3OX(151) CH2O2X(42) + C2H2OX(116) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+8.3+11.5+13.1
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(186.065,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 28.11
S298 (cal/mol*K) = 10.06
G298 (kcal/mol) = 25.11
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H2OX(116); HOCXO(14), CH2O2X(42); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW HOCXO(14)+C2H3OX(151)<=>CH2O2X(42)+C2H2OX(116) 9.600000e+21 0.000 44.471
611. OCX(8) + C2H4O2X(160) HOCXO(14) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.05
S298 (cal/mol*K) = -20.59
G298 (kcal/mol) = -2.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(160), C2H3OX(151); OCX(8), HOCXO(14); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OCX(8)+C2H4O2X(160)<=>HOCXO(14)+C2H3OX(151) 1.036968e+17 0.937 29.088 DUPLICATE
612. OCX(8) + C2H4O2X(160) HOCXO(14) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.05
S298 (cal/mol*K) = -20.59
G298 (kcal/mol) = -2.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(160), C2H3OX(151); OCX(8), HOCXO(14); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW OCX(8)+C2H4O2X(160)<=>HOCXO(14)+C2H3OX(151) 1.036968e+17 0.937 29.088 DUPLICATE
613. site(3) + site(3) + C3H4O3(184) HOCXO(14) + C2H3OX(151) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -49.55
S298 (cal/mol*K) = -31.44
G298 (kcal/mol) = -40.18
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H4O3(184), C2H3OX(151); site(3), HOCXO(14); site(3), HOCXO(14); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C3H4O3(184)<=>HOCXO(14)+C2H3OX(151) 1.500e-02 0.000 1.195 STICK
614. HOCXO(14) + C2H3OX(151) site(3) + C3H4O3X(185) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+4.8+8.8+10.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(231.704,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 55.38
S298 (cal/mol*K) = -10.61
G298 (kcal/mol) = 58.54
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2H3OX(151), C3H4O3X(185); HOCXO(14), C3H4O3X(185); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HOCXO(14)+C2H3OX(151)<=>site(3)+C3H4O3X(185) 7.620000e+20 0.000 55.379
615. HOCXO(14) + C2H3OX(151) site(3) + C3H4O3X(186) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.0+2.5+7.3+9.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(276.144,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 66.00
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = 68.35
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCXO(14), C3H4O3X(186); C2H3OX(151), C3H4O3X(186); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HOCXO(14)+C2H3OX(151)<=>site(3)+C3H4O3X(186) 7.620000e+20 0.000 66.000
616. site(3) + C3H4O3X(187) HOCXO(14) + C2H3OX(151) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -47.15
S298 (cal/mol*K) = -24.52
G298 (kcal/mol) = -39.84
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C3H4O3X(187), C2H3OX(151); C3H4O3X(187), HOCXO(14); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C3H4O3X(187)<=>HOCXO(14)+C2H3OX(151) 3.562000e+21 0.000 37.589
617. OX(6) + C3H4O2X(179) CHO2X(17) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -73.89
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = -73.63
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H4O2X(179), C2H3OX(151); OX(6), CHO2X(17); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C3H4O2X(179)<=>CHO2X(17)+C2H3OX(151) 3.200000e+21 0.000 0.000
618. CHO2X(17) + C2H3OX(151) CO2X(11) + C2H4OX(155) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+8.8+11.7+13.1
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(167.41,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 21.55
S298 (cal/mol*K) = 16.19
G298 (kcal/mol) = 16.72
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H4OX(155); CHO2X(17), CO2X(11); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(17)+C2H3OX(151)<=>CO2X(11)+C2H4OX(155) 3.200000e+21 0.000 40.012
619. CHO2X(17) + C2H3OX(151) CH2O2X(42) + C2H2OX(116) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+7.4+10.9+12.7
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(202.681,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 33.95
S298 (cal/mol*K) = 21.24
G298 (kcal/mol) = 27.62
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H2OX(116); CHO2X(17), CH2O2X(42); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(17)+C2H3OX(151)<=>CH2O2X(42)+C2H2OX(116) 9.600000e+21 0.000 48.442
620. OCX(8) + C2H4O2X(162) CHO2X(17) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.46
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = -10.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(162), C2H3OX(151); OCX(8), CHO2X(17); ! Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OCX(8)+C2H4O2X(162)<=>CHO2X(17)+C2H3OX(151) 1.036968e+17 0.937 29.088
621. OX(6) + C3H4O2X(180) CHO2X(17) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.25
S298 (cal/mol*K) = -33.24
G298 (kcal/mol) = -50.35
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3H4O2X(180), C2H3OX(151); OX(6), CHO2X(17); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C3H4O2X(180)<=>CHO2X(17)+C2H3OX(151) 1.405000e+24 -0.101 22.156
622. site(3) + site(3) + C3H4O3(188) CHO2X(17) + C2H3OX(151) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -56.15
S298 (cal/mol*K) = -48.80
G298 (kcal/mol) = -41.61
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H4O3(188), C2H3OX(151); site(3), CHO2X(17); site(3), CHO2X(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C3H4O3(188)<=>CHO2X(17)+C2H3OX(151) 7.500e-03 0.000 1.195 STICK
623. CHO2X(17) + C2H3OX(151) site(3) + C3H4O3X(189) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.2-7.1+0.9+4.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(459.968,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 109.93
S298 (cal/mol*K) = 1.33
G298 (kcal/mol) = 109.54
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHO2X(17), C3H4O3X(189); C2H3OX(151), C3H4O3X(189); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CHO2X(17)+C2H3OX(151)<=>site(3)+C3H4O3X(189) 7.620000e+20 0.000 109.935
624. site(3) + C3H4O3X(190) CHO2X(17) + C2H3OX(151) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.75
S298 (cal/mol*K) = -41.88
G298 (kcal/mol) = -41.27
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C3H4O3X(190), C2H3OX(151); C3H4O3X(190), CHO2X(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C3H4O3X(190)<=>CHO2X(17)+C2H3OX(151) 3.562000e+21 0.000 37.589
625. CH2X(91) + C2H4O2X(181) OC[Pt](47) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -122.37
S298 (cal/mol*K) = 7.41
G298 (kcal/mol) = -124.58
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4O2X(181), C2H3OX(151); CH2X(91), OC[Pt](47); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta CH2X(91)+C2H4O2X(181)<=>OC[Pt](47)+C2H3OX(151) 3.200000e+21 0.000 0.000
626. CH2OX(26) + C2H4OX(156) OC[Pt](47) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.6+16.1+16.5+16.8
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(27.4735,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -25.89
S298 (cal/mol*K) = 2.54
G298 (kcal/mol) = -26.65
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4OX(156), C2H3OX(151); CH2OX(26), OC[Pt](47); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2OX(26)+C2H4OX(156)<=>OC[Pt](47)+C2H3OX(151) 3.200000e+21 0.000 6.566
627. OC[Pt](47) + C2H3OX(151) CH2OX(27) + C2H4OX(155) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+6.7+10.3+12.1
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(205.907,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 35.08
S298 (cal/mol*K) = 20.58
G298 (kcal/mol) = 28.95
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H4OX(155); OC[Pt](47), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW OC[Pt](47)+C2H3OX(151)<=>CH2OX(27)+C2H4OX(155) 3.200000e+21 0.000 49.213
628. OC[Pt](47) + C2H3OX(151) CO.[Pt](93) + C2H2OX(116) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+8.2+11.5+13.1
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(187.518,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 28.62
S298 (cal/mol*K) = 10.77
G298 (kcal/mol) = 25.41
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H2OX(116); OC[Pt](47), CO.[Pt](93); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW OC[Pt](47)+C2H3OX(151)<=>CO.[Pt](93)+C2H2OX(116) 9.600000e+21 0.000 44.818
629. OCX(8) + CCO.[Pt](164) OC[Pt](47) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.37
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = -7.74
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CCO.[Pt](164), C2H3OX(151); OCX(8), OC[Pt](47); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OCX(8)+CCO.[Pt](164)<=>OC[Pt](47)+C2H3OX(151) 1.036968e+17 0.937 29.088
630. CH2X(91) + C2H4O2X(160) OC[Pt](47) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -31.85
S298 (cal/mol*K) = -23.18
G298 (kcal/mol) = -24.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(160), C2H3OX(151); CH2X(91), OC[Pt](47); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(91)+C2H4O2X(160)<=>OC[Pt](47)+C2H3OX(151) 1.036968e+17 0.937 29.088
631. CH2OX(26) + C2H4OX(155) OC[Pt](47) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -30.02
S298 (cal/mol*K) = -1.93
G298 (kcal/mol) = -29.45
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); CH2OX(26), OC[Pt](47); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2OX(26)+C2H4OX(155)<=>OC[Pt](47)+C2H3OX(151) 1.036968e+17 0.937 29.088
632. site(3) + site(3) + C3H6O2(191) OC[Pt](47) + C2H3OX(151) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -44.66
S298 (cal/mol*K) = -37.58
G298 (kcal/mol) = -33.46
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H6O2(191), C2H3OX(151); site(3), OC[Pt](47); site(3), OC[Pt](47); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C3H6O2(191)<=>OC[Pt](47)+C2H3OX(151) 1.500e-02 0.000 1.195 STICK
633. OC[Pt](47) + C2H3OX(151) site(3) + C3H6O2X(192) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2+0.8+6.2+8.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(306.969,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 73.37
S298 (cal/mol*K) = -3.68
G298 (kcal/mol) = 74.46
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OC[Pt](47), C3H6O2X(192); C2H3OX(151), C3H6O2X(192); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OC[Pt](47)+C2H3OX(151)<=>site(3)+C3H6O2X(192) 7.620000e+20 0.000 73.367
634. site(3) + C3H6O2X(193) OC[Pt](47) + C2H3OX(151) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -33.57
S298 (cal/mol*K) = -8.75
G298 (kcal/mol) = -30.96
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C3H6O2X(193), C2H3OX(151); C3H6O2X(193), OC[Pt](47); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C3H6O2X(193)<=>OC[Pt](47)+C2H3OX(151) 3.562000e+21 0.000 37.589
635. OCX(8) + C2H4X(165) CHX(12) + C2H3OX(151) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 1.25
S298 (cal/mol*K) = 7.31
G298 (kcal/mol) = -0.92
! Template reaction: Surface_Abstraction ! Flux pairs: OCX(8), C2H3OX(151); C2H4X(165), CHX(12); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OCX(8)+C2H4X(165)<=>CHX(12)+C2H3OX(151) 1.390000e+21 0.101 4.541
636. CX(9) + C2H4OX(155) CHX(12) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -31.18
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -30.15
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); CX(9), CHX(12); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(9)+C2H4OX(155)<=>CHX(12)+C2H3OX(151) 1.036968e+17 0.937 29.088
637. CH2X(91) + C2H2OX(116) CHX(12) + C2H3OX(151) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -25.56
S298 (cal/mol*K) = -1.27
G298 (kcal/mol) = -25.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(116), C2H3OX(151); CH2X(91), CHX(12); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2X(91)+C2H2OX(116)<=>CHX(12)+C2H3OX(151) 3.628000e+20 0.000 9.685
638. site(3) + C3H4OX(194) CHX(12) + C2H3OX(151) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -26.32
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = -25.95
! Template reaction: Surface_Dissociation ! Flux pairs: C3H4OX(194), C2H3OX(151); C3H4OX(194), CHX(12); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H4OX(194)<=>CHX(12)+C2H3OX(151) 7.359755e+22 -0.106 6.489
639. CH2X(91) + C2H3OX(151) OCX(8) + CC[Pt](166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -16.54
S298 (cal/mol*K) = -2.42
G298 (kcal/mol) = -15.82
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX(151), OCX(8); CH2X(91), CC[Pt](166); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(91)+C2H3OX(151)<=>OCX(8)+CC[Pt](166) 1.390000e+21 0.101 4.541
640. CHX(12) + C2H4OX(155) CH2X(91) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.06
S298 (cal/mol*K) = -1.90
G298 (kcal/mol) = -5.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); CHX(12), CH2X(91); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(12)+C2H4OX(155)<=>CH2X(91)+C2H3OX(151) 1.036968e+17 0.937 29.088
641. C[Pt](114) + C2H2OX(116) CH2X(91) + C2H3OX(151) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.6+15.3+15.7
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [C=C;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -8.23
S298 (cal/mol*K) = -7.98
G298 (kcal/mol) = -5.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(116), C2H3OX(151); C[Pt](114), CH2X(91); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [C=C;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW C[Pt](114)+C2H2OX(116)<=>CH2X(91)+C2H3OX(151) 5.442000e+20 0.000 9.685
642. site(3) + C3H5OX(195) CH2X(91) + C2H3OX(151) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -9.41
S298 (cal/mol*K) = -9.02
G298 (kcal/mol) = -6.72
! Template reaction: Surface_Dissociation ! Flux pairs: C3H5OX(195), C2H3OX(151); C3H5OX(195), CH2X(91); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H5OX(195)<=>CH2X(91)+C2H3OX(151) 7.359755e+22 -0.106 6.489
643. OCX(8) + C3H5OX(167) C2H2OX(111) + C2H3OX(151) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.40
S298 (cal/mol*K) = 8.06
G298 (kcal/mol) = -5.80
! Template reaction: Surface_Abstraction ! Flux pairs: OCX(8), C2H3OX(151); C3H5OX(167), C2H2OX(111); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OCX(8)+C3H5OX(167)<=>C2H2OX(111)+C2H3OX(151) 1.390000e+21 0.101 4.541
644. CHX(12) + C3H4O2X(180) C2H2OX(111) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.69
S298 (cal/mol*K) = -24.57
G298 (kcal/mol) = -43.37
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3H4O2X(180), C2H3OX(151); CHX(12), C2H2OX(111); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(12)+C3H4O2X(180)<=>C2H2OX(111)+C2H3OX(151) 1.036968e+17 0.937 29.088
645. C2HOX(125) + C2H4OX(155) C2H2OX(111) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -22.64
S298 (cal/mol*K) = -5.53
G298 (kcal/mol) = -20.99
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); C2HOX(125), C2H2OX(111); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW C2HOX(125)+C2H4OX(155)<=>C2H2OX(111)+C2H3OX(151) 1.036968e+17 0.937 29.088
646. C2H2OX(116) + C2H3OX(117) C2H2OX(111) + C2H3OX(151) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [C=C;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -32.19
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = -29.81
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX(117), C2H3OX(151); C2H2OX(116), C2H2OX(111); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [C=C;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW C2H2OX(116)+C2H3OX(117)<=>C2H2OX(111)+C2H3OX(151) 3.628000e+20 0.000 9.685
647. site(3) + C4H5O2X(196) C2H2OX(111) + C2H3OX(151) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -29.04
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -27.86
! Template reaction: Surface_Dissociation ! Flux pairs: C4H5O2X(196), C2H3OX(151); C4H5O2X(196), C2H2OX(111); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C4H5O2X(196)<=>C2H2OX(111)+C2H3OX(151) 7.359755e+22 -0.106 6.489
648. OCX(8) + C3H4OX(168) C2HOX(125) + C2H3OX(151) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = 9.22
G298 (kcal/mol) = -9.37
! Template reaction: Surface_Abstraction ! Flux pairs: OCX(8), C2H3OX(151); C3H4OX(168), C2HOX(125); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OCX(8)+C3H4OX(168)<=>C2HOX(125)+C2H3OX(151) 1.390000e+21 0.101 4.541
649. CX(9) + C3H4O2X(180) C2HOX(125) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.2+14.2+15.2
SurfaceArrhenius(A=(3.81699e+16,'m^2/(mol*s)'), n=0.417816, Ea=(107.202,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -59.23
S298 (cal/mol*K) = -22.51
G298 (kcal/mol) = -52.52
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3H4O2X(180), C2H3OX(151); CX(9), C2HOX(125); ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(9)+C3H4O2X(180)<=>C2HOX(125)+C2H3OX(151) 3.816988e+20 0.418 25.622
650. C2H2OX(116) + C2H2OX(111) C2HOX(125) + C2H3OX(151) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -8.98
S298 (cal/mol*K) = 2.36
G298 (kcal/mol) = -9.68
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3OX(151); C2H2OX(116), C2HOX(125); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW C2H2OX(116)+C2H2OX(111)<=>C2HOX(125)+C2H3OX(151) 1.814000e+20 0.000 9.685
651. site(3) + C4H4O2X(197) C2HOX(125) + C2H3OX(151) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.49
S298 (cal/mol*K) = 8.99
G298 (kcal/mol) = -21.17
! Template reaction: Surface_Dissociation ! Flux pairs: C4H4O2X(197), C2H3OX(151); C4H4O2X(197), C2HOX(125); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C4H4O2X(197)<=>C2HOX(125)+C2H3OX(151) 7.359755e+22 -0.106 6.489
652. CX(9) + C2H3OX(151) OCX(8) + CC#[Pt](169) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.44
S298 (cal/mol*K) = -8.14
G298 (kcal/mol) = -29.02
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX(151), OCX(8); CX(9), CC#[Pt](169); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(9)+C2H3OX(151)<=>OCX(8)+CC#[Pt](169) 2.430000e+21 -0.312 28.418
653. CHX(12) + C2H2OX(116) CX(9) + C2H3OX(151) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.44
S298 (cal/mol*K) = 0.30
G298 (kcal/mol) = -0.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(116), C2H3OX(151); CHX(12), CX(9); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHX(12)+C2H2OX(116)<=>CX(9)+C2H3OX(151) 1.814000e+20 0.000 9.685
654. site(3) + C3H3OX(198) CX(9) + C2H3OX(151) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+13.7+15.3+16.1
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(93.4229,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 89.4 to 93.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.37
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = 21.98
! Template reaction: Surface_Dissociation ! Flux pairs: C3H3OX(198), C2H3OX(151); C3H3OX(198), CX(9); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 89.4 to 93.4 kJ/mol to match endothermicity of reaction. site(3)+C3H3OX(198)<=>CX(9)+C2H3OX(151) 7.359755e+22 -0.106 22.329
655. CH2X(91) + C2H4OX(156) C[Pt](114) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+14.7+15.6+16.1
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(53.558,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -19.26
S298 (cal/mol*K) = 9.28
G298 (kcal/mol) = -22.02
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4OX(156), C2H3OX(151); CH2X(91), C[Pt](114); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2X(91)+C2H4OX(156)<=>C[Pt](114)+C2H3OX(151) 3.200000e+21 0.000 12.801
656. C[Pt](114) + C2H3OX(151) C.[Pt](150) + C2H2OX(116) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.9+13.3+14.5
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(134.988,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 10.15
S298 (cal/mol*K) = 22.68
G298 (kcal/mol) = 3.40
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H2OX(116); C[Pt](114), C.[Pt](150); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW C[Pt](114)+C2H3OX(151)<=>C.[Pt](150)+C2H2OX(116) 9.600000e+21 0.000 32.263
657. OCX(8) + CC.[Pt](171) C[Pt](114) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.21
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = 15.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](171), C2H3OX(151); OCX(8), C[Pt](114); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(8)+CC.[Pt](171)<=>C[Pt](114)+C2H3OX(151) 2.073936e+17 0.937 29.088
658. CH2X(91) + C2H4OX(155) C[Pt](114) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -23.39
S298 (cal/mol*K) = 4.81
G298 (kcal/mol) = -24.83
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); CH2X(91), C[Pt](114); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(91)+C2H4OX(155)<=>C[Pt](114)+C2H3OX(151) 1.036968e+17 0.937 29.088
659. site(3) + site(3) + C3H6O(199) C[Pt](114) + C2H3OX(151) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.01+0.02+0.02+0.02
StickingCoefficient(A=0.03, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -21.48
S298 (cal/mol*K) = -30.66
G298 (kcal/mol) = -12.34
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H6O(199), C2H3OX(151); site(3), C[Pt](114); site(3), C[Pt](114); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C3H6O(199)<=>C[Pt](114)+C2H3OX(151) 3.000e-02 0.000 1.195 STICK
660. C[Pt](114) + C2H3OX(151) site(3) + C3H6OX(200) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.1+3.4+7.9+10.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(258.323,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 61.74
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = 64.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C[Pt](114), C3H6OX(200); C2H3OX(151), C3H6OX(200); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta C[Pt](114)+C2H3OX(151)<=>site(3)+C3H6OX(200) 7.620000e+20 0.000 61.741
661. site(3) + C3H6OX(201) C[Pt](114) + C2H3OX(151) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -19.08
S298 (cal/mol*K) = -23.74
G298 (kcal/mol) = -12.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C3H6OX(201), C2H3OX(151); C3H6OX(201), C[Pt](114); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW site(3)+C3H6OX(201)<=>C[Pt](114)+C2H3OX(151) 7.124000e+21 0.000 37.589
662. C[Pt](114) + C2H4OX(155) C.[Pt](150) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -44.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.47
S298 (cal/mol*K) = 19.51
G298 (kcal/mol) = -27.28
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); C[Pt](114), C.[Pt](150); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -44.9 to 0.0 kJ/mol. C[Pt](114)+C2H4OX(155)<=>C.[Pt](150)+C2H3OX(151) 1.000000e+17 0.000 0.000
663. HX(4) + C3H6OX(201) C.[Pt](150) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -52.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.99
S298 (cal/mol*K) = -1.01
G298 (kcal/mol) = -24.69
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C3H6OX(201), C2H3OX(151); HX(4), C.[Pt](150); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -52.3 to 0.0 kJ/mol. HX(4)+C3H6OX(201)<=>C.[Pt](150)+C2H3OX(151) 2.000000e+17 0.000 0.000
664. OCX(8) + C3H6OX(200) C2H3OX(151) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -59.30
S298 (cal/mol*K) = 11.62
G298 (kcal/mol) = -62.77
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H6OX(200), C2H3OX(151); OCX(8), C2H3OX(151); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OCX(8)+C3H6OX(200)<=>C2H3OX(151)+C2H3OX(151) 3.200000e+21 0.000 0.000
665. C2H3OX(151) + C2H3OX(151) C2H2OX(116) + C2H4OX(155) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+7.7+11.2+12.9
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(196.066,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 31.62
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = 30.68
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H4OX(155); C2H3OX(151), C2H2OX(116); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW C2H3OX(151)+C2H3OX(151)<=>C2H2OX(116)+C2H4OX(155) 9.600000e+21 0.000 46.861
666. OCX(8) + C3H6OX(201) C2H3OX(151) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -16.64
S298 (cal/mol*K) = -20.32
G298 (kcal/mol) = -10.59
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3H6OX(201), C2H3OX(151); OCX(8), C2H3OX(151); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(8)+C3H6OX(201)<=>C2H3OX(151)+C2H3OX(151) 2.073936e+17 0.937 29.088
667. site(3) + site(3) + C4H6O2(202) C2H3OX(151) + C2H3OX(151) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -52.83
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = -43.95
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C4H6O2(202), C2H3OX(151); site(3), C2H3OX(151); site(3), C2H3OX(151); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C4H6O2(202)<=>C2H3OX(151)+C2H3OX(151) 1.500e-02 0.000 1.195 STICK
668. C2H3OX(151) + C2H3OX(151) site(3) + C4H6O2X(203) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9+2.5+7.3+9.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(275.056,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 65.74
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = 68.01
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C2H3OX(151), C4H6O2X(203); C2H3OX(151), C4H6O2X(203); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta C2H3OX(151)+C2H3OX(151)<=>site(3)+C4H6O2X(203) 7.620000e+20 0.000 65.740
669. site(3) + C4H6O2X(204) C2H3OX(151) + C2H3OX(151) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -50.43
S298 (cal/mol*K) = -22.85
G298 (kcal/mol) = -43.62
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C4H6O2X(204), C2H3OX(151); C4H6O2X(204), C2H3OX(151); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C4H6O2X(204)<=>C2H3OX(151)+C2H3OX(151) 3.562000e+21 0.000 37.589
670. site(3) + CH2O(25) CH2OX(27) Surface_Adsorption_vdW
T/[K] 500100015002000
Sticking Coefficient +0.10+0.10+0.10+0.10
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -12.63
S298 (cal/mol*K) = -19.39
G298 (kcal/mol) = -6.85
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: CH2O(25), CH2OX(27); site(3), CH2OX(27); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW site(3)+CH2O(25)<=>CH2OX(27) 1.000e-01 0.000 0.000 STICK
673. OCX(8) + CH2OX(27) HX(4) + C2HO2X(28) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.43
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = 20.61
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(27), C2HO2X(28); OCX(8), HX(4); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(8)+CH2OX(27)<=>HX(4)+C2HO2X(28) 2.073936e+17 0.937 29.088
674. CO2X(11) + CH2OX(27) HX(4) + C2HO3X(23) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.9+10.3+11.5
SurfaceArrhenius(A=(4.14775e+10,'m^2/(mol*s)'), n=1.24904, Ea=(123.468,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 29.51
S298 (cal/mol*K) = -14.51
G298 (kcal/mol) = 33.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2X(11), C2HO3X(23); CH2OX(27), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2X(11)+CH2OX(27)<=>HX(4)+C2HO3X(23) 4.147749e+14 1.249 29.510
675. CO2X(11) + CH2OX(27) HX(4) + C2HO3X(24) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+8.5+10.6+11.8
SurfaceArrhenius(A=(4.14775e+10,'m^2/(mol*s)'), n=1.24904, Ea=(113.15,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.04
S298 (cal/mol*K) = -11.16
G298 (kcal/mol) = 30.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2X(11), C2HO3X(24); CH2OX(27), HX(4); ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2X(11)+CH2OX(27)<=>HX(4)+C2HO3X(24) 4.147749e+14 1.249 27.043
676. HX(4) + C2H2O2X(32) CXHO(13) + CH2OX(27) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -39.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.69
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = -20.15
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O2X(32), CH2OX(27); HX(4), CXHO(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.1 to 0.0 kJ/mol. HX(4)+C2H2O2X(32)<=>CXHO(13)+CH2OX(27) 2.000000e+17 0.000 0.000
677. CXHO(13) + CH2OX(27) site(3) + C2H3O2X(205) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+14.7+16.0+16.6
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(72.0097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 17.21
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = 23.20
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CXHO(13), C2H3O2X(205); CH2OX(27), C2H3O2X(205); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CXHO(13)+CH2OX(27)<=>site(3)+C2H3O2X(205) 3.061600e+22 0.000 17.211
678. CXHO(13) + CH2OX(27) site(3) + C2H3O2X(121) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -9.20
S298 (cal/mol*K) = -20.55
G298 (kcal/mol) = -3.07
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CXHO(13), C2H3O2X(121); CH2OX(27), C2H3O2X(121); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CXHO(13)+CH2OX(27)<=>site(3)+C2H3O2X(121) 3.234000e+23 0.000 18.910
681. HOX(10) + CH2OX(27) site(3) + OCO[Pt](96) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.401e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 23 CH2O* + OH* <=> CH3O2* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [O=C;HO*] family: Surface_Addition_Single_vdW metal: None""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = -10.96
G298 (kcal/mol) = -7.55
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOX(10), OCO[Pt](96); CH2OX(27), OCO[Pt](96); ! Matched reaction 23 CH2O* + OH* <=> CH3O2* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [O=C;HO*] ! family: Surface_Addition_Single_vdW ! metal: None HOX(10)+CH2OX(27)<=>site(3)+OCO[Pt](96) 3.401000e+21 0.000 0.000
682. HOX(10) + CH2OX(27) site(3) + OOC[Pt](206) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.6+6.5+10.8+13.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(249.488,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 59.63
S298 (cal/mol*K) = -7.88
G298 (kcal/mol) = 61.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOX(10), OOC[Pt](206); CH2OX(27), OOC[Pt](206); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW HOX(10)+CH2OX(27)<=>site(3)+OOC[Pt](206) 3.234000e+23 0.000 59.629
685. O.[Pt](37) + CH2OX(27) HX(4) + OCO[Pt](96) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.2+11.1+12.0
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.93
S298 (cal/mol*K) = -23.77
G298 (kcal/mol) = 5.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2OX(27), OCO[Pt](96); O.[Pt](37), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW O.[Pt](37)+CH2OX(27)<=>HX(4)+OCO[Pt](96) 2.073875e+14 1.249 22.128
686. O.[Pt](37) + CH2OX(27) HX(4) + OOC[Pt](206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.3-0.9+4.3+7.0
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(286.673,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 68.52
S298 (cal/mol*K) = -20.69
G298 (kcal/mol) = 74.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2OX(27), OOC[Pt](206); O.[Pt](37), HX(4); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW O.[Pt](37)+CH2OX(27)<=>HX(4)+OOC[Pt](206) 2.073875e+14 1.249 68.517
687. OC#[Pt](18) + CH2OX(27) HX(4) + C2H2O2X(45) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+8.7+11.4+12.7
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(141.402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 33.80
S298 (cal/mol*K) = -4.22
G298 (kcal/mol) = 35.05
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(27), C2H2O2X(45); OC#[Pt](18), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OC#[Pt](18)+CH2OX(27)<=>HX(4)+C2H2O2X(45) 2.073936e+17 0.937 33.796
688. OC#[Pt](18) + CH2OX(27) CX(9) + OCO[Pt](96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+12.4+13.7+14.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(73.0939,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 17.47
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = 20.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(27), OCO[Pt](96); OC#[Pt](18), CX(9); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW OC#[Pt](18)+CH2OX(27)<=>CX(9)+OCO[Pt](96) 1.814000e+20 0.000 17.470
689. OC#[Pt](18) + CH2OX(27) CX(9) + OOC[Pt](206) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.2-3.0+3.4+6.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(367.841,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 87.92
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = 90.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(27), OOC[Pt](206); OC#[Pt](18), CX(9); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW OC#[Pt](18)+CH2OX(27)<=>CX(9)+OOC[Pt](206) 1.814000e+20 0.000 87.916
690. CH2OX(27) + CH2OX(26) HX(4) + C2H3O2X(50) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.90
S298 (cal/mol*K) = -18.16
G298 (kcal/mol) = -22.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(26), C2H3O2X(50); CH2OX(27), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(27)+CH2OX(26)<=>HX(4)+C2H3O2X(50) 2.073936e+17 0.937 29.088
691. CH2OX(27) + CH2OX(26) CHX(12) + OCO[Pt](96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -10.59
S298 (cal/mol*K) = -13.91
G298 (kcal/mol) = -6.45
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(26), OCO[Pt](96); CH2OX(27), CHX(12); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+CH2OX(26)<=>CHX(12)+OCO[Pt](96) 1.814000e+20 0.000 9.685
692. CH2OX(27) + CH2OX(26) CHX(12) + OOC[Pt](206) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+3.2+7.5+9.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(250.43,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 59.85
S298 (cal/mol*K) = -10.83
G298 (kcal/mol) = 63.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(26), OOC[Pt](206); CH2OX(27), CHX(12); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+CH2OX(26)<=>CHX(12)+OOC[Pt](206) 1.814000e+20 0.000 59.854
695. HX(4) + C2H2O3X(62) HOCXO(14) + CH2OX(27) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.39
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = -18.35
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O3X(62), HOCXO(14); HX(4), CH2OX(27); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.4 to 0.0 kJ/mol. HX(4)+C2H2O3X(62)<=>HOCXO(14)+CH2OX(27) 1.000000e+17 0.000 0.000
696. HOCXO(14) + CH2OX(27) site(3) + C2H3O3X(207) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+15.0+16.2+16.7
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(66.9306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 16.00
S298 (cal/mol*K) = -18.41
G298 (kcal/mol) = 21.48
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCXO(14), C2H3O3X(207); CH2OX(27), C2H3O3X(207); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HOCXO(14)+CH2OX(27)<=>site(3)+C2H3O3X(207) 3.061600e+22 0.000 15.997
697. HOCXO(14) + CH2OX(27) site(3) + C2H3O3X(208) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -5.56
S298 (cal/mol*K) = -22.24
G298 (kcal/mol) = 1.07
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCXO(14), C2H3O3X(208); CH2OX(27), C2H3O3X(208); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HOCXO(14)+CH2OX(27)<=>site(3)+C2H3O3X(208) 3.234000e+23 0.000 18.910
698. HOCXO(14) + CH2OX(27) OCX(8) + OCO[Pt](96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -9.43
S298 (cal/mol*K) = -16.46
G298 (kcal/mol) = -4.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCXO(14), OCO[Pt](96); CH2OX(27), OCX(8); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HOCXO(14)+CH2OX(27)<=>OCX(8)+OCO[Pt](96) 1.814000e+20 0.000 9.685
699. HOCXO(14) + CH2OX(27) OCX(8) + OOC[Pt](206) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4+2.9+7.4+9.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(255.289,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 61.02
S298 (cal/mol*K) = -13.38
G298 (kcal/mol) = 65.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCXO(14), OOC[Pt](206); CH2OX(27), OCX(8); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HOCXO(14)+CH2OX(27)<=>OCX(8)+OOC[Pt](206) 1.814000e+20 0.000 61.016
701. HX(4) + C2H2O3X(78) CHO2X(17) + CH2OX(27) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -71.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.22
S298 (cal/mol*K) = -0.03
G298 (kcal/mol) = -34.21
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O3X(78), CHO2X(17); HX(4), CH2OX(27); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.6 to 0.0 kJ/mol. HX(4)+C2H2O3X(78)<=>CHO2X(17)+CH2OX(27) 2.000000e+17 0.000 0.000
702. CHO2X(17) + CH2OX(27) site(3) + C2H3O3X(209) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+13.7+15.3+16.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(88.0477,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 21.04
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = 22.23
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO2X(17), C2H3O3X(209); CH2OX(27), C2H3O3X(209); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHO2X(17)+CH2OX(27)<=>site(3)+C2H3O3X(209) 2.176000e+22 0.000 21.044
703. CHO2X(17) + CH2OX(27) site(3) + C2H3O3X(210) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6+4.0+9.1+11.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(297.69,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 71.15
S298 (cal/mol*K) = -3.14
G298 (kcal/mol) = 72.08
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO2X(17), C2H3O3X(210); CH2OX(27), C2H3O3X(210); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHO2X(17)+CH2OX(27)<=>site(3)+C2H3O3X(210) 3.234000e+23 0.000 71.150
704. CHO2X(17) + CH2OX(27) OX(6) + C2H3O2X(205) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(117.937,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 28.19
S298 (cal/mol*K) = -12.28
G298 (kcal/mol) = 31.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CHO2X(17), C2H3O2X(205); CH2OX(27), OX(6); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHO2X(17)+CH2OX(27)<=>OX(6)+C2H3O2X(205) 1.814000e+20 0.000 28.188
705. CHO2X(17) + CH2OX(27) OX(6) + C2H3O2X(121) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 1.78
S298 (cal/mol*K) = -12.74
G298 (kcal/mol) = 5.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CHO2X(17), C2H3O2X(121); CH2OX(27), OX(6); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHO2X(17)+CH2OX(27)<=>OX(6)+C2H3O2X(121) 1.814000e+20 0.000 9.685
706. CH2OX(27) + OC[Pt](47) CXHO(13) + CO.[Pt](93) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.55
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -4.33
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: OC[Pt](47), CO.[Pt](93); CH2OX(27), CXHO(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.6 to 0.0 kJ/mol. CH2OX(27)+OC[Pt](47)<=>CXHO(13)+CO.[Pt](93) 2.000000e+17 0.000 0.000
707. HX(4) + C2H4O2X(99) CH2OX(27) + OC[Pt](47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -20.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.97
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -12.43
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O2X(99), OC[Pt](47); HX(4), CH2OX(27); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -20.9 to 0.0 kJ/mol. HX(4)+C2H4O2X(99)<=>CH2OX(27)+OC[Pt](47) 1.000000e+17 0.000 0.000
708. CH2OX(27) + OC[Pt](47) site(3) + OCCO[Pt](211) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.80
S298 (cal/mol*K) = -18.37
G298 (kcal/mol) = 16.27
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OC[Pt](47), OCCO[Pt](211); CH2OX(27), OCCO[Pt](211); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX(27)+OC[Pt](47)<=>site(3)+OCCO[Pt](211) 3.061600e+22 0.000 15.681
709. CH2OX(27) + OC[Pt](47) site(3) + OCOC[Pt](212) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.05
S298 (cal/mol*K) = -15.91
G298 (kcal/mol) = 4.70
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OC[Pt](47), OCOC[Pt](212); CH2OX(27), OCOC[Pt](212); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX(27)+OC[Pt](47)<=>site(3)+OCOC[Pt](212) 3.234000e+23 0.000 18.910
710. CH2OX(27) + OC[Pt](47) CH2X(91) + OCO[Pt](96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.4+13.3+14.3+14.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(55.9568,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 13.37
S298 (cal/mol*K) = -13.88
G298 (kcal/mol) = 17.51
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: OC[Pt](47), OCO[Pt](96); CH2OX(27), CH2X(91); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+OC[Pt](47)<=>CH2X(91)+OCO[Pt](96) 1.814000e+20 0.000 13.374
711. CH2OX(27) + OC[Pt](47) CH2X(91) + OOC[Pt](206) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.4-2.1+4.0+7.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(350.704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 83.82
S298 (cal/mol*K) = -10.80
G298 (kcal/mol) = 87.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: OC[Pt](47), OOC[Pt](206); CH2OX(27), CH2X(91); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+OC[Pt](47)<=>CH2X(91)+OOC[Pt](206) 1.814000e+20 0.000 83.820
714. CH2X(91) + CH2OX(27) HX(4) + C2H3OX(117) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.89
S298 (cal/mol*K) = -7.36
G298 (kcal/mol) = -10.70
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(27), C2H3OX(117); CH2X(91), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(91)+CH2OX(27)<=>HX(4)+C2H3OX(117) 2.073936e+17 0.937 29.088
716. CH2OX(27) + C2H2OX(111) CXHO(13) + C2H3OX(117) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.98
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = 0.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3OX(117); CH2OX(27), CXHO(13); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(27)+C2H2OX(111)<=>CXHO(13)+C2H3OX(117) 2.073936e+17 0.937 29.088
717. CH2OX(27) + C2H2OX(111) HX(4) + C3H3O2X(129) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.67
S298 (cal/mol*K) = -12.10
G298 (kcal/mol) = 9.28
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C3H3O2X(129); CH2OX(27), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(27)+C2H2OX(111)<=>HX(4)+C3H3O2X(129) 2.073936e+17 0.937 29.088
718. CH2OX(27) + C2H2OX(111) CHX(12) + C2H3O2X(205) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+12.2+13.5+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(77.9171,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.62
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = 24.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3O2X(205); CH2OX(27), CHX(12); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+C2H2OX(111)<=>CHX(12)+C2H3O2X(205) 1.814000e+20 0.000 18.623
719. CH2OX(27) + C2H2OX(111) CHX(12) + C2H3O2X(121) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.78
S298 (cal/mol*K) = -21.41
G298 (kcal/mol) = -1.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3O2X(121); CH2OX(27), CHX(12); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+C2H2OX(111)<=>CHX(12)+C2H3O2X(121) 1.814000e+20 0.000 9.685
721. CH2OX(27) + C2HOX(125) HX(4) + C3H2O2X(140) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.14
S298 (cal/mol*K) = -24.98
G298 (kcal/mol) = 2.30
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HOX(125), C3H2O2X(140); CH2OX(27), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(27)+C2HOX(125)<=>HX(4)+C3H2O2X(140) 2.073936e+17 0.937 29.088
722. CH2OX(27) + C2HOX(125) CX(9) + C2H3O2X(205) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.3+12.3+13.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(113.654,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 27.16
S298 (cal/mol*K) = -23.01
G298 (kcal/mol) = 34.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2HOX(125), C2H3O2X(205); CH2OX(27), CX(9); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+C2HOX(125)<=>CX(9)+C2H3O2X(205) 1.814000e+20 0.000 27.164
723. CH2OX(27) + C2HOX(125) CX(9) + C2H3O2X(121) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.76
S298 (cal/mol*K) = -23.48
G298 (kcal/mol) = 7.75
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2HOX(125), C2H3O2X(121); CH2OX(27), CX(9); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+C2HOX(125)<=>CX(9)+C2H3O2X(121) 1.814000e+20 0.000 9.685
724. CH2OX(27) + C[Pt](114) HX(4) + C2H4OX(155) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -35.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.02
S298 (cal/mol*K) = -14.85
G298 (kcal/mol) = -12.59
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2OX(27), C2H4OX(155); C[Pt](114), HX(4); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.6 to 0.0 kJ/mol. CH2OX(27)+C[Pt](114)<=>HX(4)+C2H4OX(155) 2.000000e+17 0.000 0.000
725. CH2OX(27) + C[Pt](114) site(3) + CCO[Pt](213) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -13.66
S298 (cal/mol*K) = -19.92
G298 (kcal/mol) = -7.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C[Pt](114), CCO[Pt](213); CH2OX(27), CCO[Pt](213); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX(27)+C[Pt](114)<=>site(3)+CCO[Pt](213) 3.061600e+22 0.000 15.681
726. CH2OX(27) + C[Pt](114) site(3) + COC[Pt](214) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -13.84
S298 (cal/mol*K) = -20.35
G298 (kcal/mol) = -7.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C[Pt](114), COC[Pt](214); CH2OX(27), COC[Pt](214); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX(27)+C[Pt](114)<=>site(3)+COC[Pt](214) 3.234000e+23 0.000 18.910
729. CH2OX(27) + C.[Pt](150) HX(4) + CCO[Pt](213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+9.5+11.4+12.3
SurfaceArrhenius(A=(4.14775e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -7.75
S298 (cal/mol*K) = -42.65
G298 (kcal/mol) = 4.96
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2OX(27), CCO[Pt](213); C.[Pt](150), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2OX(27)+C.[Pt](150)<=>HX(4)+CCO[Pt](213) 4.147749e+14 1.249 22.128
730. CH2OX(27) + C.[Pt](150) HX(4) + COC[Pt](214) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+9.5+11.4+12.3
SurfaceArrhenius(A=(4.14775e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -7.93
S298 (cal/mol*K) = -43.08
G298 (kcal/mol) = 4.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2OX(27), COC[Pt](214); C.[Pt](150), HX(4); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2OX(27)+C.[Pt](150)<=>HX(4)+COC[Pt](214) 4.147749e+14 1.249 22.128
731. CXHO(13) + C2H4OX(155) CH2OX(27) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+12.4+12.6+12.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(11.172,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from 5.3 to 11.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.55
S298 (cal/mol*K) = 11.72
G298 (kcal/mol) = -0.94
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); CXHO(13), CH2OX(27); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 5.3 to 11.2 kJ/mol to match endothermicity of reaction. CXHO(13)+C2H4OX(155)<=>CH2OX(27)+C2H3OX(151) 1.000000e+17 0.000 2.670
732. HX(4) + C3H4O2X(180) CH2OX(27) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -65.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -31.17
S298 (cal/mol*K) = -10.49
G298 (kcal/mol) = -28.04
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C3H4O2X(180), C2H3OX(151); HX(4), CH2OX(27); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -65.2 to 0.0 kJ/mol. HX(4)+C3H4O2X(180)<=>CH2OX(27)+C2H3OX(151) 1.000000e+17 0.000 0.000
733. CH2OX(27) + C2H3OX(151) site(3) + C3H5O2X(215) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+14.2+15.6+16.3
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(82.1934,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.64
S298 (cal/mol*K) = -21.49
G298 (kcal/mol) = 26.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C2H3OX(151), C3H5O2X(215); CH2OX(27), C3H5O2X(215); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX(27)+C2H3OX(151)<=>site(3)+C3H5O2X(215) 3.061600e+22 0.000 19.645
734. CH2OX(27) + C2H3OX(151) site(3) + C3H5O2X(216) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -6.04
S298 (cal/mol*K) = -21.94
G298 (kcal/mol) = 0.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C2H3OX(151), C3H5O2X(216); CH2OX(27), C3H5O2X(216); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX(27)+C2H3OX(151)<=>site(3)+C3H5O2X(216) 3.234000e+23 0.000 18.910
735. CH2OX(27) + C2H3OX(151) OCX(8) + CCO[Pt](213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.10
S298 (cal/mol*K) = -23.34
G298 (kcal/mol) = -9.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX(151), CCO[Pt](213); CH2OX(27), OCX(8); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+C2H3OX(151)<=>OCX(8)+CCO[Pt](213) 1.814000e+20 0.000 9.685
736. CH2OX(27) + C2H3OX(151) OCX(8) + COC[Pt](214) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.28
S298 (cal/mol*K) = -23.77
G298 (kcal/mol) = -9.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX(151), COC[Pt](214); CH2OX(27), OCX(8); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+C2H3OX(151)<=>OCX(8)+COC[Pt](214) 1.814000e+20 0.000 9.685
738. CH2OX(27) + CH2OX(27) HX(4) + C2H3O2X(205) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.2+11.1+12.0
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.90
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = 9.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2OX(27), C2H3O2X(205); CH2OX(27), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2OX(27)+CH2OX(27)<=>HX(4)+C2H3O2X(205) 2.073875e+14 1.249 22.128
739. CH2OX(27) + CH2OX(27) HX(4) + C2H3O2X(121) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.2+11.1+12.0
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -27.30
S298 (cal/mol*K) = -35.49
G298 (kcal/mol) = -16.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2OX(27), C2H3O2X(121); CH2OX(27), HX(4); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2OX(27)+CH2OX(27)<=>HX(4)+C2H3O2X(121) 2.073875e+14 1.249 22.128
740. site(3) + C[O](217) CO[Pt](88) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-CH3;VacantSite] Euclidian distance = 3.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -53.19
S298 (cal/mol*K) = -38.20
G298 (kcal/mol) = -41.80
! Template reaction: Surface_Adsorption_Single ! Flux pairs: C[O](217), CO[Pt](88); site(3), CO[Pt](88); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-CH3;VacantSite] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Single site(3)+C[O](217)<=>CO[Pt](88) 8.500e-01 0.000 0.000 STICK
741. HX(4) + CH2O(25) CO[Pt](88) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -15.56
S298 (cal/mol*K) = -36.97
G298 (kcal/mol) = -4.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HX(4), CO[Pt](88); CH2O(25), CO[Pt](88); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(4)+CH2O(25)<=>CO[Pt](88) 5.000e-02 0.000 17.462 STICK
742. CO2(1) + CO[Pt](88) C2H3O3X(218) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.52
S298 (cal/mol*K) = -26.55
G298 (kcal/mol) = 10.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2H3O3X(218); CO[Pt](88), C2H3O3X(218); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(1)+CO[Pt](88)<=>C2H3O3X(218) 1.000e-01 0.000 17.462 STICK
743. CO2(1) + CO[Pt](88) C2H3O3X(219) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(254.212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 252.4 to 254.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 60.33
S298 (cal/mol*K) = -25.47
G298 (kcal/mol) = 67.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2H3O3X(219); CO[Pt](88), C2H3O3X(219); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 252.4 to 254.2 kJ/mol to match endothermicity of reaction. CO2(1)+CO[Pt](88)<=>C2H3O3X(219) 1.000e-01 0.000 60.758 STICK
744. site(3) + site(3) + CO-2(92) HX(4) + CO[Pt](88) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -6.65
S298 (cal/mol*K) = -39.94
G298 (kcal/mol) = 5.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CO-2(92), CO[Pt](88); site(3), HX(4); site(3), HX(4); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+CO-2(92)<=>HX(4)+CO[Pt](88) 7.500e-03 0.000 1.195 STICK
745. HX(4) + CO[Pt](88) site(3) + CO.[Pt](93) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.7+13.7+14.7
SurfaceArrhenius(A=(4.349e+17,'m^2/(mol*s)'), n=0, Ea=(1.17,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 25 CH3O* + H* <=> CH3OH_2* + X_4 in Surface_Dissociation_vdW/training This reaction matched rate rule [O-H;VacantSite] family: Surface_Dissociation_vdW metal: None""")
H298 (kcal/mol) = -4.04
S298 (cal/mol*K) = 11.04
G298 (kcal/mol) = -7.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: HX(4), CO.[Pt](93); CO[Pt](88), CO.[Pt](93); ! Matched reaction 25 CH3O* + H* <=> CH3OH_2* + X_4 in Surface_Dissociation_vdW/training ! This reaction matched rate rule [O-H;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None HX(4)+CO[Pt](88)<=>site(3)+CO.[Pt](93) 4.349000e+21 0.000 26.981
746. [H][H].[Pt](15) + CO[Pt](88) HX(4) + CO.[Pt](93) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -33.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.81
S298 (cal/mol*K) = -10.29
G298 (kcal/mol) = -12.74
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO[Pt](88), CO.[Pt](93); [H][H].[Pt](15), HX(4); ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.1 to 0.0 kJ/mol. [H][H].[Pt](15)+CO[Pt](88)<=>HX(4)+CO.[Pt](93) 2.000000e+17 0.000 0.000
747. OX(6) + COC#[Pt](152) OCX(8) + CO[Pt](88) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.0+13.4
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(157.288,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 7.12
S298 (cal/mol*K) = 64.40
G298 (kcal/mol) = -12.08
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: COC#[Pt](152), CO[Pt](88); OX(6), OCX(8); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+COC#[Pt](152)<=>OCX(8)+CO[Pt](88) 3.200000e+21 0.000 37.593
748. site(3) + C2H3O2X(148) OCX(8) + CO[Pt](88) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -28.59
S298 (cal/mol*K) = -12.34
G298 (kcal/mol) = -24.91
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O2X(148), CO[Pt](88); C2H3O2X(148), OCX(8); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H3O2X(148)<=>OCX(8)+CO[Pt](88) 1.460000e+24 -0.213 12.978
749. OCX(8) + CO[Pt](88) site(3) + COOC#[Pt](220) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -20.17
S298 (cal/mol*K) = 11.50
G298 (kcal/mol) = -23.60
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO[Pt](88), COOC#[Pt](220); OCX(8), COOC#[Pt](220); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OCX(8)+CO[Pt](88)<=>site(3)+COOC#[Pt](220) 3.799000e+21 0.000 52.117
750. site(3) + COO[Pt](221) OX(6) + CO[Pt](88) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -62.34
S298 (cal/mol*K) = -8.51
G298 (kcal/mol) = -59.80
! Template reaction: Surface_Dissociation ! Flux pairs: COO[Pt](221), CO[Pt](88); COO[Pt](221), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+COO[Pt](221)<=>OX(6)+CO[Pt](88) 1.178581e+22 0.000 42.547
751. CO2X(11) + CO[Pt](88) site(3) + C2H3O3X(218) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 11.17
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = 11.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO[Pt](88), C2H3O3X(218); CO2X(11), C2H3O3X(218); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+CO[Pt](88)<=>site(3)+C2H3O3X(218) 2.325841e+22 0.000 11.530
752. CO2X(11) + CO[Pt](88) site(3) + C2H3O3X(219) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6+4.3+9.2+11.7
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(288.623,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 68.98
S298 (cal/mol*K) = 1.25
G298 (kcal/mol) = 68.61
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO[Pt](88), C2H3O3X(219); CO2X(11), C2H3O3X(219); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+CO[Pt](88)<=>site(3)+C2H3O3X(219) 6.250000e+24 -0.475 68.983
753. CO2X(11) + CO[Pt](88) OX(6) + C2H3O2X(147) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -4.42
S298 (cal/mol*K) = -3.31
G298 (kcal/mol) = -3.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2X(11), C2H3O2X(147); CO[Pt](88), OX(6); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+CO[Pt](88)<=>OX(6)+C2H3O2X(147) 3.628000e+20 0.000 9.685
754. CO2X(11) + CO[Pt](88) OX(6) + C2H3O2X(148) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+12.9+14.1+14.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(69.7162,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 16.66
S298 (cal/mol*K) = 0.62
G298 (kcal/mol) = 16.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2X(11), C2H3O2X(148); CO[Pt](88), OX(6); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+CO[Pt](88)<=>OX(6)+C2H3O2X(148) 3.628000e+20 0.000 16.663
755. OX(6) + C2H4OX(154) CXHO(13) + CO[Pt](88) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -40.86
S298 (cal/mol*K) = 3.75
G298 (kcal/mol) = -41.97
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4OX(154), CO[Pt](88); OX(6), CXHO(13); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H4OX(154)<=>CXHO(13)+CO[Pt](88) 3.200000e+21 0.000 0.000
756. OX(6) + C2H4OX(155) CXHO(13) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.31
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = 12.61
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(155), CO[Pt](88); OX(6), CXHO(13); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4OX(155)<=>CXHO(13)+CO[Pt](88) 1.405000e+24 -0.101 22.156
757. CXHO(13) + CO[Pt](88) OCX(8) + CO.[Pt](93) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+14.9+15.5+15.9
SurfaceArrhenius(A=(6.572e+16,'m^2/(mol*s)'), n=0, Ea=(0.38,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 45 CH3O* + HCO* <=> CH3OH* + CO* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-R;*=C=R] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = -20.95
S298 (cal/mol*K) = 4.49
G298 (kcal/mol) = -22.29
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO[Pt](88), CO.[Pt](93); CXHO(13), OCX(8); ! Matched reaction 45 CH3O* + HCO* <=> CH3OH* + CO* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-R;*=C=R] ! family: Surface_Abstraction_vdW ! metal: None CXHO(13)+CO[Pt](88)<=>OCX(8)+CO.[Pt](93) 6.572000e+20 0.000 8.763
758. site(3) + site(3) + C2H4O2(161) CXHO(13) + CO[Pt](88) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -13.02
S298 (cal/mol*K) = -35.98
G298 (kcal/mol) = -2.29
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(161), CO[Pt](88); site(3), CXHO(13); site(3), CXHO(13); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O2(161)<=>CXHO(13)+CO[Pt](88) 7.500e-03 0.000 1.195 STICK
759. CXHO(13) + CO[Pt](88) site(3) + C2H4O2X(222) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.7-3.4+3.4+6.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(388.546,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 92.86
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 93.77
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO[Pt](88), C2H4O2X(222); CXHO(13), C2H4O2X(222); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CXHO(13)+CO[Pt](88)<=>site(3)+C2H4O2X(222) 7.620000e+20 0.000 92.865
760. site(3) + C2H4O2X(162) CXHO(13) + CO[Pt](88) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 10.47
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = 10.72
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O2X(162), CO[Pt](88); C2H4O2X(162), CXHO(13); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4O2X(162)<=>CXHO(13)+CO[Pt](88) 3.562000e+21 0.000 37.589
761. OX(6) + CO.[Pt](93) HOX(10) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+8.6+10.8+11.9
SurfaceArrhenius(A=(2.02412e+11,'m^2/(mol*s)'), n=1.08881, Ea=(114.776,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.20
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = 19.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), CO[Pt](88); OX(6), HOX(10); ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+CO.[Pt](93)<=>HOX(10)+CO[Pt](88) 2.024120e+15 1.089 27.432 DUPLICATE
762. OX(6) + CO.[Pt](93) HOX(10) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.20
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = 19.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), CO[Pt](88); OX(6), HOX(10); ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OX(6)+CO.[Pt](93)<=>HOX(10)+CO[Pt](88) 4.070000e+24 -0.274 52.199 DUPLICATE
763. site(3) + site(3) + COO(223) HOX(10) + CO[Pt](88) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -42.11
G298 (kcal/mol) = -52.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COO(223), CO[Pt](88); site(3), HOX(10); site(3), HOX(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+COO(223)<=>HOX(10)+CO[Pt](88) 1.500e-02 0.000 1.195 STICK
764. site(3) + COO.[Pt](224) HOX(10) + CO[Pt](88) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -62.67
S298 (cal/mol*K) = -35.19
G298 (kcal/mol) = -52.18
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: COO.[Pt](224), CO[Pt](88); COO.[Pt](224), HOX(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+COO.[Pt](224)<=>HOX(10)+CO[Pt](88) 3.562000e+21 0.000 37.589
765. HOX(10) + CO.[Pt](93) O.[Pt](37) + CO[Pt](88) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -10.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.85
S298 (cal/mol*K) = 1.76
G298 (kcal/mol) = -5.37
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO.[Pt](93), CO[Pt](88); HOX(10), O.[Pt](37); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.1 to 0.0 kJ/mol. HOX(10)+CO.[Pt](93)<=>O.[Pt](37)+CO[Pt](88) 1.000000e+17 0.000 0.000
766. HX(4) + COO.[Pt](224) O.[Pt](37) + CO[Pt](88) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -149.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -71.56
S298 (cal/mol*K) = -22.38
G298 (kcal/mol) = -64.89
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COO.[Pt](224), CO[Pt](88); HX(4), O.[Pt](37); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -149.7 to 0.0 kJ/mol. HX(4)+COO.[Pt](224)<=>O.[Pt](37)+CO[Pt](88) 1.000000e+17 0.000 0.000
767. OC#[Pt](18) + CO[Pt](88) OX(6) + C2H4OX(156) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.05
S298 (cal/mol*K) = 3.28
G298 (kcal/mol) = -18.03
! Template reaction: Surface_Abstraction ! Flux pairs: CO[Pt](88), OX(6); OC#[Pt](18), C2H4OX(156); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OC#[Pt](18)+CO[Pt](88)<=>OX(6)+C2H4OX(156) 4.400000e+22 0.101 10.134
768. CX(9) + COO.[Pt](224) OC#[Pt](18) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -90.96
S298 (cal/mol*K) = -35.53
G298 (kcal/mol) = -80.37
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COO.[Pt](224), CO[Pt](88); CX(9), OC#[Pt](18); ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(9)+COO.[Pt](224)<=>OC#[Pt](18)+CO[Pt](88) 1.036968e+17 0.937 29.088
769. site(3) + C2H4O2X(159) OC#[Pt](18) + CO[Pt](88) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.96
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -31.67
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4O2X(159), CO[Pt](88); C2H4O2X(159), OC#[Pt](18); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H4O2X(159)<=>OC#[Pt](18)+CO[Pt](88) 1.460000e+24 -0.213 12.978
770. CH2OX(26) + CO[Pt](88) OX(6) + CC(O)[Pt](157) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -26.80
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = -26.93
! Template reaction: Surface_Abstraction ! Flux pairs: CO[Pt](88), OX(6); CH2OX(26), CC(O)[Pt](157); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(26)+CO[Pt](88)<=>OX(6)+CC(O)[Pt](157) 1.390000e+21 0.101 4.541
771. CHX(12) + COO.[Pt](224) CH2OX(26) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.90
S298 (cal/mol*K) = -32.24
G298 (kcal/mol) = -53.29
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COO.[Pt](224), CO[Pt](88); CHX(12), CH2OX(26); ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(12)+COO.[Pt](224)<=>CH2OX(26)+CO[Pt](88) 1.036968e+17 0.937 29.088
772. OC#[Pt](18) + CO.[Pt](93) CH2OX(26) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.48
S298 (cal/mol*K) = -8.01
G298 (kcal/mol) = 18.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), CO[Pt](88); OC#[Pt](18), CH2OX(26); ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OC#[Pt](18)+CO.[Pt](93)<=>CH2OX(26)+CO[Pt](88) 1.036968e+17 0.937 29.088
773. site(3) + COC(O)[Pt](225) CH2OX(26) + CO[Pt](88) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.60
S298 (cal/mol*K) = -10.54
G298 (kcal/mol) = -2.46
! Template reaction: Surface_Dissociation ! Flux pairs: COC(O)[Pt](225), CO[Pt](88); COC(O)[Pt](225), CH2OX(26); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+COC(O)[Pt](225)<=>CH2OX(26)+CO[Pt](88) 1.460000e+24 -0.213 12.978
774. OX(6) + C2H4O2X(159) HOCXO(14) + CO[Pt](88) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -37.71
S298 (cal/mol*K) = 9.16
G298 (kcal/mol) = -40.44
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4O2X(159), HOCXO(14); OX(6), CO[Pt](88); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H4O2X(159)<=>HOCXO(14)+CO[Pt](88) 3.200000e+21 0.000 0.000
775. HOCXO(14) + CO[Pt](88) CO2X(11) + CO.[Pt](93) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.5+14.2+15.0
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(95.0368,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -3.89
S298 (cal/mol*K) = 12.84
G298 (kcal/mol) = -7.72
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: HOCXO(14), CO2X(11); CO[Pt](88), CO.[Pt](93); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOCXO(14)+CO[Pt](88)<=>CO2X(11)+CO.[Pt](93) 3.200000e+21 0.000 22.714
777. OX(6) + C2H4O2X(160) HOCXO(14) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.91
S298 (cal/mol*K) = -24.93
G298 (kcal/mol) = 9.33
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(160), HOCXO(14); OX(6), CO[Pt](88); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O2X(160)<=>HOCXO(14)+CO[Pt](88) 1.405000e+24 -0.101 22.156
778. OCX(8) + COO.[Pt](224) HOCXO(14) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -64.06
S298 (cal/mol*K) = -29.69
G298 (kcal/mol) = -55.21
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COO.[Pt](224), HOCXO(14); OCX(8), CO[Pt](88); ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OCX(8)+COO.[Pt](224)<=>HOCXO(14)+CO[Pt](88) 1.036968e+17 0.937 29.088
779. site(3) + site(3) + C2H4O3(226) HOCXO(14) + CO[Pt](88) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -16.40
S298 (cal/mol*K) = -34.78
G298 (kcal/mol) = -6.03
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(226), HOCXO(14); site(3), CO[Pt](88); site(3), CO[Pt](88); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O3(226)<=>HOCXO(14)+CO[Pt](88) 7.500e-03 0.000 1.195 STICK
780. HOCXO(14) + CO[Pt](88) site(3) + C2H4O3X(227) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.8-6.0+1.7+5.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(437.405,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 104.54
S298 (cal/mol*K) = -4.64
G298 (kcal/mol) = 105.92
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO[Pt](88), C2H4O3X(227); HOCXO(14), C2H4O3X(227); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HOCXO(14)+CO[Pt](88)<=>site(3)+C2H4O3X(227) 7.620000e+20 0.000 104.542
781. site(3) + C2H4O3X(228) HOCXO(14) + CO[Pt](88) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -5.31
S298 (cal/mol*K) = -5.95
G298 (kcal/mol) = -3.53
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O3X(228), CO[Pt](88); C2H4O3X(228), HOCXO(14); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4O3X(228)<=>HOCXO(14)+CO[Pt](88) 3.562000e+21 0.000 37.589
782. CHO2X(17) + CO[Pt](88) CO2X(11) + CO.[Pt](93) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.7+13.6+14.6
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(111.652,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 1.95
S298 (cal/mol*K) = 24.02
G298 (kcal/mol) = -5.21
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO2X(17), CO2X(11); CO[Pt](88), CO.[Pt](93); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(17)+CO[Pt](88)<=>CO2X(11)+CO.[Pt](93) 3.200000e+21 0.000 26.686
784. CHO2X(17) + CO[Pt](88) OX(6) + C2H4O2X(162) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(2.356e+16,'m^2/(mol*s)'), n=0, Ea=(1.24,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-C-3R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = 0.50
S298 (cal/mol*K) = 8.65
G298 (kcal/mol) = -2.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHO2X(17), C2H4O2X(162); CO[Pt](88), OX(6); ! Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-C-3R;*=O] ! family: Surface_Abstraction_vdW ! metal: None CHO2X(17)+CO[Pt](88)<=>OX(6)+C2H4O2X(162) 2.356000e+20 0.000 28.595 DUPLICATE
785. CHO2X(17) + CO[Pt](88) OX(6) + C2H4O2X(162) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(2.356e+16,'m^2/(mol*s)'), n=0, Ea=(1.24,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-C=R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = 0.50
S298 (cal/mol*K) = 8.65
G298 (kcal/mol) = -2.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHO2X(17), C2H4O2X(162); CO[Pt](88), OX(6); ! Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-C=R;*=O] ! family: Surface_Abstraction_vdW ! metal: None CHO2X(17)+CO[Pt](88)<=>OX(6)+C2H4O2X(162) 2.356000e+20 0.000 28.595 DUPLICATE
786. site(3) + site(3) + C2H4O3(229) CHO2X(17) + CO[Pt](88) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -77.16
S298 (cal/mol*K) = -46.95
G298 (kcal/mol) = -63.17
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(229), CHO2X(17); site(3), CO[Pt](88); site(3), CO[Pt](88); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O3(229)<=>CHO2X(17)+CO[Pt](88) 1.500e-02 0.000 1.195 STICK
787. site(3) + C2H4O3X(230) CHO2X(17) + CO[Pt](88) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -74.76
S298 (cal/mol*K) = -40.03
G298 (kcal/mol) = -62.83
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O3X(230), CO[Pt](88); C2H4O3X(230), CHO2X(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4O3X(230)<=>CHO2X(17)+CO[Pt](88) 3.562000e+21 0.000 37.589
788. CO[Pt](88) + OC[Pt](47) CH2OX(27) + CO.[Pt](93) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+9.7+12.3+13.6
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(150.149,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 15.48
S298 (cal/mol*K) = 28.40
G298 (kcal/mol) = 7.02
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[Pt](47), CO.[Pt](93); CO[Pt](88), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW CO[Pt](88)+OC[Pt](47)<=>CH2OX(27)+CO.[Pt](93) 3.200000e+21 0.000 35.887 DUPLICATE
789. CO[Pt](88) + OC[Pt](47) CH2OX(27) + CO.[Pt](93) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+10.1+12.8+14.1
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(150.149,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 15.48
S298 (cal/mol*K) = 28.40
G298 (kcal/mol) = 7.02
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[Pt](47), CO.[Pt](93); CO[Pt](88), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW CO[Pt](88)+OC[Pt](47)<=>CH2OX(27)+CO.[Pt](93) 9.600000e+21 0.000 35.887 DUPLICATE
790. OX(6) + CCO.[Pt](164) CO[Pt](88) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.58
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = 4.51
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CCO.[Pt](164), OC[Pt](47); OX(6), CO[Pt](88); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+CCO.[Pt](164)<=>CO[Pt](88)+OC[Pt](47) 1.405000e+24 -0.101 22.156
791. CH2X(91) + COO.[Pt](224) CO[Pt](88) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -86.86
S298 (cal/mol*K) = -32.27
G298 (kcal/mol) = -77.25
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COO.[Pt](224), OC[Pt](47); CH2X(91), CO[Pt](88); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(91)+COO.[Pt](224)<=>CO[Pt](88)+OC[Pt](47) 1.036968e+17 0.937 29.088
792. CH2OX(26) + CO.[Pt](93) CO[Pt](88) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.43
S298 (cal/mol*K) = -9.75
G298 (kcal/mol) = -7.52
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), OC[Pt](47); CH2OX(26), CO[Pt](88); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(26)+CO.[Pt](93)<=>CO[Pt](88)+OC[Pt](47) 1.036968e+17 0.937 29.088
793. site(3) + site(3) + COCO(231) CO[Pt](88) + OC[Pt](47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -23.76
S298 (cal/mol*K) = -39.00
G298 (kcal/mol) = -12.14
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(231), OC[Pt](47); site(3), CO[Pt](88); site(3), CO[Pt](88); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+COCO(231)<=>CO[Pt](88)+OC[Pt](47) 7.500e-03 0.000 1.195 STICK
794. site(3) + COCO.[Pt](232) CO[Pt](88) + OC[Pt](47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -12.67
S298 (cal/mol*K) = -10.17
G298 (kcal/mol) = -9.64
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: COCO.[Pt](232), CO[Pt](88); COCO.[Pt](232), OC[Pt](47); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+COCO.[Pt](232)<=>CO[Pt](88)+OC[Pt](47) 3.562000e+21 0.000 37.589
795. CHX(12) + CO[Pt](88) OX(6) + C2H4X(165) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.21
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = -11.32
! Template reaction: Surface_Abstraction ! Flux pairs: CO[Pt](88), OX(6); CHX(12), C2H4X(165); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHX(12)+CO[Pt](88)<=>OX(6)+C2H4X(165) 4.400000e+22 0.101 10.134
796. CX(9) + CO.[Pt](93) CHX(12) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*$C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.58
S298 (cal/mol*K) = -11.29
G298 (kcal/mol) = -8.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), CO[Pt](88); CX(9), CHX(12); ! Estimated using template [O-R;*C] for rate rule [O-R;*$C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CX(9)+CO.[Pt](93)<=>CHX(12)+CO[Pt](88) 1.036968e+17 0.937 29.088
797. site(3) + C2H4OX(154) CHX(12) + CO[Pt](88) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -40.74
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = -38.55
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX(154), CO[Pt](88); C2H4OX(154), CHX(12); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H4OX(154)<=>CHX(12)+CO[Pt](88) 1.460000e+24 -0.213 12.978
798. CH2X(91) + CO[Pt](88) OX(6) + CC[Pt](166) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -27.50
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = -28.07
! Template reaction: Surface_Abstraction ! Flux pairs: CO[Pt](88), OX(6); CH2X(91), CC[Pt](166); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(91)+CO[Pt](88)<=>OX(6)+CC[Pt](166) 1.390000e+21 0.101 4.541
799. CHX(12) + CO.[Pt](93) CH2X(91) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#CH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.54
S298 (cal/mol*K) = -9.72
G298 (kcal/mol) = 16.44
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), CO[Pt](88); CHX(12), CH2X(91); ! Estimated using template [O-R;*C] for rate rule [O-R;*#CH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CHX(12)+CO.[Pt](93)<=>CH2X(91)+CO[Pt](88) 1.036968e+17 0.937 29.088
800. site(3) + COC[Pt](214) CH2X(91) + CO[Pt](88) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+15.3+16.7+17.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(80.9436,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 78.4 to 80.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.75
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = 20.31
! Template reaction: Surface_Dissociation ! Flux pairs: COC[Pt](214), CO[Pt](88); COC[Pt](214), CH2X(91); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 78.4 to 80.9 kJ/mol to match endothermicity of reaction. site(3)+COC[Pt](214)<=>CH2X(91)+CO[Pt](88) 1.460000e+24 -0.213 19.346
801. CO[Pt](88) + C2H2OX(111) OX(6) + C3H5OX(167) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.56
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -6.45
! Template reaction: Surface_Abstraction ! Flux pairs: CO[Pt](88), OX(6); C2H2OX(111), C3H5OX(167); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO[Pt](88)+C2H2OX(111)<=>OX(6)+C3H5OX(167) 1.390000e+21 0.101 4.541
802. CHX(12) + C2H4O2X(162) CO[Pt](88) + C2H2OX(111) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-C=R;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.06
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = 9.05
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(162), C2H2OX(111); CHX(12), CO[Pt](88); ! Estimated using template [O-R;*C] for rate rule [O-C=R;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(12)+C2H4O2X(162)<=>CO[Pt](88)+C2H2OX(111) 1.036968e+17 0.937 29.088
803. CO.[Pt](93) + C2HOX(125) CO[Pt](88) + C2H2OX(111) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.04
S298 (cal/mol*K) = -13.35
G298 (kcal/mol) = 0.94
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HOX(125), C2H2OX(111); CO.[Pt](93), CO[Pt](88); ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO.[Pt](93)+C2HOX(125)<=>CO[Pt](88)+C2H2OX(111) 1.036968e+17 0.937 29.088
804. CH2OX(27) + C2H3OX(117) CO[Pt](88) + C2H2OX(111) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -19.06
S298 (cal/mol*K) = -25.62
G298 (kcal/mol) = -11.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX(117), C2H2OX(111); CH2OX(27), CO[Pt](88); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+C2H3OX(117)<=>CO[Pt](88)+C2H2OX(111) 3.628000e+20 0.000 9.685
805. site(3) + C3H5O2X(233) CO[Pt](88) + C2H2OX(111) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 12.16
S298 (cal/mol*K) = 6.06
G298 (kcal/mol) = 10.36
! Template reaction: Surface_Dissociation ! Flux pairs: C3H5O2X(233), CO[Pt](88); C3H5O2X(233), C2H2OX(111); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H5O2X(233)<=>CO[Pt](88)+C2H2OX(111) 1.460000e+24 -0.213 12.978
806. CO[Pt](88) + C2HOX(125) OX(6) + C3H4OX(168) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.33
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -2.88
! Template reaction: Surface_Abstraction ! Flux pairs: CO[Pt](88), OX(6); C2HOX(125), C3H4OX(168); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO[Pt](88)+C2HOX(125)<=>OX(6)+C3H4OX(168) 4.400000e+22 0.101 10.134
807. CX(9) + C2H4O2X(162) CO[Pt](88) + C2HOX(125) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+8.6+10.8+11.9
SurfaceArrhenius(A=(2.02412e+11,'m^2/(mol*s)'), n=1.08881, Ea=(114.776,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*$C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.52
S298 (cal/mol*K) = 2.09
G298 (kcal/mol) = -0.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(162), C2HOX(125); CX(9), CO[Pt](88); ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*$C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CX(9)+C2H4O2X(162)<=>CO[Pt](88)+C2HOX(125) 2.024120e+15 1.089 27.432
808. site(3) + C3H4O2X(234) CO[Pt](88) + C2HOX(125) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -22.41
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -22.30
! Template reaction: Surface_Dissociation ! Flux pairs: C3H4O2X(234), CO[Pt](88); C3H4O2X(234), C2HOX(125); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H4O2X(234)<=>CO[Pt](88)+C2HOX(125) 1.460000e+24 -0.213 12.978
809. CX(9) + CO[Pt](88) OX(6) + CC#[Pt](169) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -42.40
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -41.27
! Template reaction: Surface_Abstraction ! Flux pairs: CO[Pt](88), OX(6); CX(9), CC#[Pt](169); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(9)+CO[Pt](88)<=>OX(6)+CC#[Pt](169) 2.430000e+21 -0.312 28.418
810. site(3) + COC#[Pt](152) CX(9) + CO[Pt](88) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+10.7+13.6+15.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(169.278,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 166.4 to 169.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.77
S298 (cal/mol*K) = 60.12
G298 (kcal/mol) = 21.85
! Template reaction: Surface_Dissociation ! Flux pairs: COC#[Pt](152), CO[Pt](88); COC#[Pt](152), CX(9); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 166.4 to 169.3 kJ/mol to match endothermicity of reaction. site(3)+COC#[Pt](152)<=>CX(9)+CO[Pt](88) 1.460000e+24 -0.213 40.458
811. OX(6) + CC.[Pt](171) C[Pt](114) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+14.9+16.6+17.5
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(101.107,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 24.17
S298 (cal/mol*K) = -12.71
G298 (kcal/mol) = 27.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](171), CO[Pt](88); OX(6), C[Pt](114); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+CC.[Pt](171)<=>C[Pt](114)+CO[Pt](88) 2.810000e+24 -0.101 24.165
812. CH2X(91) + CO.[Pt](93) C[Pt](114) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.79
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -2.90
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO.[Pt](93), CO[Pt](88); CH2X(91), C[Pt](114); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2X(91)+CO.[Pt](93)<=>C[Pt](114)+CO[Pt](88) 1.036968e+17 0.937 29.088
813. site(3) + site(3) + COC(235) C[Pt](114) + CO[Pt](88) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -12.02
S298 (cal/mol*K) = -33.84
G298 (kcal/mol) = -1.93
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COC(235), CO[Pt](88); site(3), C[Pt](114); site(3), C[Pt](114); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+COC(235)<=>C[Pt](114)+CO[Pt](88) 1.500e-02 0.000 1.195 STICK
814. site(3) + COC.[Pt](236) C[Pt](114) + CO[Pt](88) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -0.93
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = 0.56
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: COC.[Pt](236), CO[Pt](88); COC.[Pt](236), C[Pt](114); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW site(3)+COC.[Pt](236)<=>C[Pt](114)+CO[Pt](88) 7.124000e+21 0.000 37.589
815. C[Pt](114) + CO.[Pt](93) CO[Pt](88) + C.[Pt](150) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -3.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.87
S298 (cal/mol*K) = 11.69
G298 (kcal/mol) = -5.35
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO.[Pt](93), CO[Pt](88); C[Pt](114), C.[Pt](150); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -3.9 to 0.0 kJ/mol. C[Pt](114)+CO.[Pt](93)<=>CO[Pt](88)+C.[Pt](150) 1.000000e+17 0.000 0.000
816. HX(4) + COC.[Pt](236) CO[Pt](88) + C.[Pt](150) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -14.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.84
S298 (cal/mol*K) = 17.72
G298 (kcal/mol) = -12.12
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COC.[Pt](236), CO[Pt](88); HX(4), C.[Pt](150); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.3 to 0.0 kJ/mol. HX(4)+COC.[Pt](236)<=>CO[Pt](88)+C.[Pt](150) 2.000000e+17 0.000 0.000
817. OX(6) + C3H6OX(200) CO[Pt](88) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -48.35
S298 (cal/mol*K) = 7.29
G298 (kcal/mol) = -50.52
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H6OX(200), C2H3OX(151); OX(6), CO[Pt](88); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C3H6OX(200)<=>CO[Pt](88)+C2H3OX(151) 3.200000e+21 0.000 0.000
818. CO[Pt](88) + C2H3OX(151) CO.[Pt](93) + C2H2OX(116) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+10.7+13.1+14.3
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(140.308,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 12.02
S298 (cal/mol*K) = 10.99
G298 (kcal/mol) = 8.75
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H2OX(116); CO[Pt](88), CO.[Pt](93); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW CO[Pt](88)+C2H3OX(151)<=>CO.[Pt](93)+C2H2OX(116) 9.600000e+21 0.000 33.535
819. CO[Pt](88) + C2H3OX(151) CH2OX(27) + C2H4OX(155) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.7+12.5+13.8
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(158.698,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 18.49
S298 (cal/mol*K) = 20.80
G298 (kcal/mol) = 12.29
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H4OX(155); CO[Pt](88), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW CO[Pt](88)+C2H3OX(151)<=>CH2OX(27)+C2H4OX(155) 9.600000e+21 0.000 37.930
820. OX(6) + C3H6OX(201) CO[Pt](88) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.69
S298 (cal/mol*K) = -24.65
G298 (kcal/mol) = 1.66
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3H6OX(201), C2H3OX(151); OX(6), CO[Pt](88); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+C3H6OX(201)<=>CO[Pt](88)+C2H3OX(151) 2.810000e+24 -0.101 22.156
821. OCX(8) + COC.[Pt](236) CO[Pt](88) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.51
S298 (cal/mol*K) = -1.58
G298 (kcal/mol) = 1.98
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COC.[Pt](236), C2H3OX(151); OCX(8), CO[Pt](88); ! Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(8)+COC.[Pt](236)<=>CO[Pt](88)+C2H3OX(151) 2.073936e+17 0.937 29.088
822. site(3) + site(3) + C3H6O2(237) CO[Pt](88) + C2H3OX(151) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -16.14
S298 (cal/mol*K) = -35.07
G298 (kcal/mol) = -5.69
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H6O2(237), C2H3OX(151); site(3), CO[Pt](88); site(3), CO[Pt](88); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C3H6O2(237)<=>CO[Pt](88)+C2H3OX(151) 7.500e-03 0.000 1.195 STICK
823. CO[Pt](88) + C2H3OX(151) site(3) + C3H6O2X(238) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.0-4.6+2.6+6.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(410.34,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 98.07
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = 99.44
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO[Pt](88), C3H6O2X(238); C2H3OX(151), C3H6O2X(238); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO[Pt](88)+C2H3OX(151)<=>site(3)+C3H6O2X(238) 7.620000e+20 0.000 98.074
824. site(3) + C3H6O2X(239) CO[Pt](88) + C2H3OX(151) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -5.05
S298 (cal/mol*K) = -6.24
G298 (kcal/mol) = -3.19
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C3H6O2X(239), CO[Pt](88); C3H6O2X(239), C2H3OX(151); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C3H6O2X(239)<=>CO[Pt](88)+C2H3OX(151) 3.562000e+21 0.000 37.589
825. CH2OX(27) + CO[Pt](88) CXHO(13) + CO.[Pt](93) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -46.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.15
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = -20.99
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO[Pt](88), CO.[Pt](93); CH2OX(27), CXHO(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -46.3 to 0.0 kJ/mol. CH2OX(27)+CO[Pt](88)<=>CXHO(13)+CO.[Pt](93) 2.000000e+17 0.000 0.000
826. CH2OX(27) + CO[Pt](88) HX(4) + C2H4O2X(162) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -59.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -28.58
S298 (cal/mol*K) = -14.10
G298 (kcal/mol) = -24.38
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO[Pt](88), C2H4O2X(162); CH2OX(27), HX(4); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -59.8 to 0.0 kJ/mol. CH2OX(27)+CO[Pt](88)<=>HX(4)+C2H4O2X(162) 2.000000e+17 0.000 0.000
827. CH2OX(27) + CO[Pt](88) site(3) + COCO[Pt](240) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(0.13,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [O=C;O*] family: Surface_Addition_Single_vdW metal: None""")
H298 (kcal/mol) = -14.64
S298 (cal/mol*K) = -23.89
G298 (kcal/mol) = -7.52
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO[Pt](88), COCO[Pt](240); CH2OX(27), COCO[Pt](240); ! Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [O=C;O*] ! family: Surface_Addition_Single_vdW ! metal: None CH2OX(27)+CO[Pt](88)<=>site(3)+COCO[Pt](240) 2.176000e+22 0.000 2.998
828. CH2OX(27) + CO[Pt](88) site(3) + COOC[Pt](241) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+6.1+10.6+12.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(257.11,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 61.45
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = 64.52
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO[Pt](88), COOC[Pt](241); CH2OX(27), COOC[Pt](241); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX(27)+CO[Pt](88)<=>site(3)+COOC[Pt](241) 3.234000e+23 0.000 61.451
829. CH2OX(27) + CO[Pt](88) OX(6) + CCO[Pt](213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -27.06
S298 (cal/mol*K) = -19.01
G298 (kcal/mol) = -21.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO[Pt](88), CCO[Pt](213); CH2OX(27), OX(6); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+CO[Pt](88)<=>OX(6)+CCO[Pt](213) 1.814000e+20 0.000 9.685
830. CH2OX(27) + CO[Pt](88) OX(6) + COC[Pt](214) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -27.24
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = -21.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO[Pt](88), COC[Pt](214); CH2OX(27), OX(6); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(27)+CO[Pt](88)<=>OX(6)+COC[Pt](214) 1.814000e+20 0.000 9.685
831. CO[Pt](88) + CO[Pt](88) CH2OX(27) + CO.[Pt](93) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+12.6+14.4+15.3
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(102.94,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -1.11
S298 (cal/mol*K) = 28.62
G298 (kcal/mol) = -9.64
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CO[Pt](88), CO.[Pt](93); CO[Pt](88), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW CO[Pt](88)+CO[Pt](88)<=>CH2OX(27)+CO.[Pt](93) 9.600000e+21 0.000 24.603
832. OX(6) + COC.[Pt](236) CO[Pt](88) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+8.9+11.1+12.2
SurfaceArrhenius(A=(4.04824e+11,'m^2/(mol*s)'), n=1.08881, Ea=(114.776,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.47
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = 14.23
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COC.[Pt](236), CO[Pt](88); OX(6), CO[Pt](88); ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+COC.[Pt](236)<=>CO[Pt](88)+CO[Pt](88) 4.048239e+15 1.089 27.432
833. site(3) + site(3) + COOC(242) CO[Pt](88) + CO[Pt](88) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -67.46
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -55.61
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COOC(242), CO[Pt](88); site(3), CO[Pt](88); site(3), CO[Pt](88); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+COOC(242)<=>CO[Pt](88)+CO[Pt](88) 1.500e-02 0.000 1.195 STICK
834. site(3) + COOC.[Pt](243) CO[Pt](88) + CO[Pt](88) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -65.06
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -55.27
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: COOC.[Pt](243), CO[Pt](88); COOC.[Pt](243), CO[Pt](88); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+COOC.[Pt](243)<=>CO[Pt](88)+CO[Pt](88) 3.562000e+21 0.000 37.589
835. site(3) + CH2O2(40) CH2O2X(42) Surface_Adsorption_vdW
T/[K] 500100015002000
Sticking Coefficient +0.10+0.10+0.10+0.10
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O-H;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -13.59
S298 (cal/mol*K) = -24.82
G298 (kcal/mol) = -6.19
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: CH2O2(40), CH2O2X(42); site(3), CH2O2X(42); ! Estimated using an average for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW site(3)+CH2O2(40)<=>CH2O2X(42) 1.000e-01 0.000 0.000 STICK
836. HX(4) + CH2O2X(42) site(3) + OCO[Pt](96) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+14.1+15.8+16.7
SurfaceArrhenius(A=(2.122e+19,'m^2/(mol*s)'), n=0, Ea=(1.04,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 20 HCOOH* + H* <=> CH3O2_2* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [O=C;H*] family: Surface_Addition_Single_vdW metal: None""")
H298 (kcal/mol) = 13.54
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = 15.06
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(4), OCO[Pt](96); CH2O2X(42), OCO[Pt](96); ! Matched reaction 20 HCOOH* + H* <=> CH3O2_2* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [O=C;H*] ! family: Surface_Addition_Single_vdW ! metal: None HX(4)+CH2O2X(42)<=>site(3)+OCO[Pt](96) 2.122000e+23 0.000 23.983
837. HX(4) + CH2O2X(42) site(3) + OC(O)[Pt](51) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.4+14.9+16.5+17.2
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(87.3482,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 31 used for 2R-C=O;H* Exact match found for rate rule [2R-C=O;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 20.88
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = 21.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(4), OC(O)[Pt](51); CH2O2X(42), OC(O)[Pt](51); ! From training reaction 31 used for 2R-C=O;H* ! Exact match found for rate rule [2R-C=O;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HX(4)+CH2O2X(42)<=>site(3)+OC(O)[Pt](51) 3.234000e+23 0.000 20.877
838. [H][H].[Pt](15) + CH2O2X(42) HX(4) + OCO[Pt](96) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.2+11.1+12.0
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 1.77
S298 (cal/mol*K) = -26.42
G298 (kcal/mol) = 9.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), OCO[Pt](96); [H][H].[Pt](15), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW [H][H].[Pt](15)+CH2O2X(42)<=>HX(4)+OCO[Pt](96) 2.073875e+14 1.249 22.128
839. [H][H].[Pt](15) + CH2O2X(42) HX(4) + OC(O)[Pt](51) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.2+11.1+12.0
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 9.11
S298 (cal/mol*K) = -22.79
G298 (kcal/mol) = 15.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), OC(O)[Pt](51); [H][H].[Pt](15), HX(4); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW [H][H].[Pt](15)+CH2O2X(42)<=>HX(4)+OC(O)[Pt](51) 2.073875e+14 1.249 22.128
840. OCX(8) + CH2O2X(42) HOX(10) + C2HO2X(28) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+6.7+9.9+11.5
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(174.858,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 41.79
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = 43.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2HO2X(28); OCX(8), HOX(10); ! Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OCX(8)+CH2O2X(42)<=>HOX(10)+C2HO2X(28) 1.036968e+17 0.937 41.792
843. OCX(8) + CH2O2X(42) HX(4) + C2HO3X(57) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 23.99
S298 (cal/mol*K) = -5.68
G298 (kcal/mol) = 25.68
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2HO3X(57); OCX(8), HX(4); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OCX(8)+CH2O2X(42)<=>HX(4)+C2HO3X(57) 1.036968e+17 0.937 29.088
844. OCX(8) + CH2O2X(42) HX(4) + C2HO3X(24) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.4+4.9+8.7+10.6
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(209.903,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 50.17
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = 49.57
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2HO3X(24); OCX(8), HX(4); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OCX(8)+CH2O2X(42)<=>HX(4)+C2HO3X(24) 1.036968e+17 0.937 50.168
847. OX(6) + CH2O2X(42) OO[Pt](39) + CXHO(13) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7+5.0+10.0+12.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(283.263,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 67.70
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = 68.52
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), CXHO(13); OX(6), OO[Pt](39); ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OX(6)+CH2O2X(42)<=>OO[Pt](39)+CXHO(13) 1.405000e+24 -0.101 67.702
849. OX(6) + CH2O2X(42) HX(4) + CHO3X(75) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.4+1.7+7.7+10.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(347.52,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 83.06
S298 (cal/mol*K) = -7.10
G298 (kcal/mol) = 85.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), CHO3X(75); OX(6), HX(4); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OX(6)+CH2O2X(42)<=>HX(4)+CHO3X(75) 2.391307e+24 -0.188 83.059
850. HOX(10) + C2HO3X(23) CO2X(11) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -53.87
S298 (cal/mol*K) = 8.63
G298 (kcal/mol) = -56.44
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2HO3X(23), CH2O2X(42); HOX(10), CO2X(11); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(10)+C2HO3X(23)<=>CO2X(11)+CH2O2X(42) 3.200000e+21 0.000 0.000
853. HOX(10) + C2HO3X(24) CO2X(11) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -51.40
S298 (cal/mol*K) = 5.28
G298 (kcal/mol) = -52.98
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2HO3X(24), CH2O2X(42); HOX(10), CO2X(11); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(10)+C2HO3X(24)<=>CO2X(11)+CH2O2X(42) 3.200000e+21 0.000 0.000
855. CXHO(13) + CHO3X(35) CO2X(11) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -91.85
S298 (cal/mol*K) = 8.62
G298 (kcal/mol) = -94.42
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(35), CH2O2X(42); CXHO(13), CO2X(11); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CXHO(13)+CHO3X(35)<=>CO2X(11)+CH2O2X(42) 3.200000e+21 0.000 0.000
856. CO2X(11) + CH2O2X(42) HX(4) + C2HO4X(55) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+6.8+9.4+10.8
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(139.948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 33.45
S298 (cal/mol*K) = -10.60
G298 (kcal/mol) = 36.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2HO4X(55); CO2X(11), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2X(11)+CH2O2X(42)<=>HX(4)+C2HO4X(55) 2.073875e+14 1.249 33.448
857. CO2X(11) + CH2O2X(42) HX(4) + C2HO4X(72) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+6.8+9.4+10.8
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(139.348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 33.31
S298 (cal/mol*K) = -7.39
G298 (kcal/mol) = 35.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2HO4X(72); CO2X(11), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2X(11)+CH2O2X(42)<=>HX(4)+C2HO4X(72) 2.073875e+14 1.249 33.305
858. CO2X(11) + CH2O2X(42) HX(4) + C2HO4X(56) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+6.2+9.0+10.5
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(151.43,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 36.19
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = 38.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2HO4X(56); CO2X(11), HX(4); ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2X(11)+CH2O2X(42)<=>HX(4)+C2HO4X(56) 2.073875e+14 1.249 36.193
859. CO2X(11) + CH2O2X(42) HX(4) + C2HO4X(73) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.8+0.3+5.1+7.6
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(263.429,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 62.96
S298 (cal/mol*K) = -14.12
G298 (kcal/mol) = 67.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2HO4X(73); CO2X(11), HX(4); ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2X(11)+CH2O2X(42)<=>HX(4)+C2HO4X(73) 2.073875e+14 1.249 62.961
860. HOX(10) + C2H2O2X(32) CXHO(13) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -90.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -43.05
S298 (cal/mol*K) = -0.98
G298 (kcal/mol) = -42.76
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O2X(32), CH2O2X(42); HOX(10), CXHO(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -90.1 to 0.0 kJ/mol. HOX(10)+C2H2O2X(32)<=>CXHO(13)+CH2O2X(42) 2.000000e+17 0.000 0.000
861. HX(4) + C2H2O3X(62) CXHO(13) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -49.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = -1.62
G298 (kcal/mol) = -22.97
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O3X(62), CH2O2X(42); HX(4), CXHO(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -49.1 to 0.0 kJ/mol. HX(4)+C2H2O3X(62)<=>CXHO(13)+CH2O2X(42) 1.000000e+17 0.000 0.000
862. HX(4) + C2H2O3X(78) CXHO(13) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -72.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.45
S298 (cal/mol*K) = 6.32
G298 (kcal/mol) = -36.33
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O3X(78), CH2O2X(42); HX(4), CXHO(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -72.1 to 0.0 kJ/mol. HX(4)+C2H2O3X(78)<=>CXHO(13)+CH2O2X(42) 2.000000e+17 0.000 0.000
863. CXHO(13) + CH2O2X(42) site(3) + C2H3O3X(244) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.6+13.9+15.1
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(131.542,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 31.44
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = 31.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CXHO(13), C2H3O3X(244); CH2O2X(42), C2H3O3X(244); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CXHO(13)+CH2O2X(42)<=>site(3)+C2H3O3X(244) 3.061600e+22 0.000 31.439
864. CXHO(13) + CH2O2X(42) site(3) + C2H3O3X(81) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+13.7+15.7+16.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(110.768,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 26.47
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = 28.19
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CXHO(13), C2H3O3X(81); CH2O2X(42), C2H3O3X(81); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CXHO(13)+CH2O2X(42)<=>site(3)+C2H3O3X(81) 3.234000e+23 0.000 26.474
865. CXHO(13) + CH2O2X(42) OCX(8) + OCO[Pt](96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(0.42,'eV/molecule'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 43 HCOOH* + HCO* <=> CH3O2* + CO* in Surface_Adsorption_Abstraction_vdW/training This reaction matched rate rule [O=C;*C-H] family: Surface_Adsorption_Abstraction_vdW metal: None""")
H298 (kcal/mol) = -3.37
S298 (cal/mol*K) = -11.64
G298 (kcal/mol) = 0.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OCO[Pt](96); CXHO(13), OCX(8); ! Matched reaction 43 HCOOH* + HCO* <=> CH3O2* + CO* in Surface_Adsorption_Abstraction_vdW/training ! This reaction matched rate rule [O=C;*C-H] ! family: Surface_Adsorption_Abstraction_vdW ! metal: None CXHO(13)+CH2O2X(42)<=>OCX(8)+OCO[Pt](96) 1.814000e+20 0.000 9.685
866. CXHO(13) + CH2O2X(42) OCX(8) + OC(O)[Pt](51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = -8.01
G298 (kcal/mol) = 6.35
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OC(O)[Pt](51); CXHO(13), OCX(8); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CXHO(13)+CH2O2X(42)<=>OCX(8)+OC(O)[Pt](51) 1.814000e+20 0.000 9.685
867. OO.[Pt](44) + CXHO(13) HOX(10) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -112.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -53.72
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = -53.25
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CXHO(13), CH2O2X(42); OO.[Pt](44), HOX(10); ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -112.4 to 0.0 kJ/mol. OO.[Pt](44)+CXHO(13)<=>HOX(10)+CH2O2X(42) 2.000000e+17 0.000 0.000
868. HX(4) + CH2O3X(65) HOX(10) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+12.8+12.9+13.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(10.476,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from 4.7 to 10.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.26
S298 (cal/mol*K) = 11.58
G298 (kcal/mol) = -1.19
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(65), CH2O2X(42); HX(4), HOX(10); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 4.7 to 10.5 kJ/mol to match endothermicity of reaction. HX(4)+CH2O3X(65)<=>HOX(10)+CH2O2X(42) 2.000000e+17 0.000 2.504
869. HX(4) + CH2O3X(80) HOX(10) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -156.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -74.89
S298 (cal/mol*K) = 8.28
G298 (kcal/mol) = -77.36
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(80), CH2O2X(42); HX(4), HOX(10); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -156.7 to 0.0 kJ/mol. HX(4)+CH2O3X(80)<=>HOX(10)+CH2O2X(42) 1.000000e+17 0.000 0.000
870. HOX(10) + CH2O2X(42) site(3) + OC(O)O[Pt](245) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+15.6+16.2+16.6
SurfaceArrhenius(A=(3.401e+17,'m^2/(mol*s)'), n=0, Ea=(37.2359,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for O=C;HO* Exact match found for rate rule [O=C;HO*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 0.0 to 37.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.44
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = 9.24
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOX(10), OC(O)O[Pt](245); CH2O2X(42), OC(O)O[Pt](245); ! From training reaction 23 used for O=C;HO* ! Exact match found for rate rule [O=C;HO*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 0.0 to 37.2 kJ/mol to match endothermicity of reaction. HOX(10)+CH2O2X(42)<=>site(3)+OC(O)O[Pt](245) 3.401000e+21 0.000 8.900
871. HOX(10) + CH2O2X(42) site(3) + OOC(O)[Pt](246) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0+2.2+8.0+10.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(330.589,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 79.01
S298 (cal/mol*K) = 0.24
G298 (kcal/mol) = 78.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOX(10), OOC(O)[Pt](246); CH2O2X(42), OOC(O)[Pt](246); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW HOX(10)+CH2O2X(42)<=>site(3)+OOC(O)[Pt](246) 3.234000e+23 0.000 79.013
872. HOX(10) + CH2O2X(42) OX(6) + OCO[Pt](96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.38
S298 (cal/mol*K) = -9.50
G298 (kcal/mol) = 3.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OCO[Pt](96); HOX(10), OX(6); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HOX(10)+CH2O2X(42)<=>OX(6)+OCO[Pt](96) 1.814000e+20 0.000 9.685
873. HOX(10) + CH2O2X(42) OX(6) + OC(O)[Pt](51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.72
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = 9.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OC(O)[Pt](51); HOX(10), OX(6); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HOX(10)+CH2O2X(42)<=>OX(6)+OC(O)[Pt](51) 1.814000e+20 0.000 9.685
874. HOX(10) + OCO[Pt](96) O.[Pt](37) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.4+15.6+16.3+16.7
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(42.2821,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-H;OH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -22.43
S298 (cal/mol*K) = 17.89
G298 (kcal/mol) = -27.76
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OCO[Pt](96), CH2O2X(42); HOX(10), O.[Pt](37); ! Exact match found for rate rule [C-H;OH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(10)+OCO[Pt](96)<=>O.[Pt](37)+CH2O2X(42) 6.400000e+21 0.000 10.106
875. HOX(10) + OC(O)[Pt](51) O.[Pt](37) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [O-H;OH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -29.76
S298 (cal/mol*K) = 14.26
G298 (kcal/mol) = -34.01
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC(O)[Pt](51), CH2O2X(42); HOX(10), O.[Pt](37); ! Exact match found for rate rule [O-H;OH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(10)+OC(O)[Pt](51)<=>O.[Pt](37)+CH2O2X(42) 6.400000e+21 0.000 0.000
876. O.[Pt](37) + CH2O2X(42) HX(4) + OC(O)O[Pt](245) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.2+11.1+12.0
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.32
S298 (cal/mol*K) = -12.13
G298 (kcal/mol) = 21.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), OC(O)O[Pt](245); O.[Pt](37), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW O.[Pt](37)+CH2O2X(42)<=>HX(4)+OC(O)O[Pt](245) 2.073875e+14 1.249 22.128
877. O.[Pt](37) + CH2O2X(42) HX(4) + OOC(O)[Pt](246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.7-5.1+1.5+4.8
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(367.775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 87.90
S298 (cal/mol*K) = -12.57
G298 (kcal/mol) = 91.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), OOC(O)[Pt](246); O.[Pt](37), HX(4); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW O.[Pt](37)+CH2O2X(42)<=>HX(4)+OOC(O)[Pt](246) 2.073875e+14 1.249 87.900
878. OC#[Pt](18) + CH2O2X(42) HOX(10) + C2H2O2X(45) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+1.9+6.3+8.5
SurfaceArrhenius(A=(2.02412e+11,'m^2/(mol*s)'), n=1.08881, Ea=(243.326,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 58.16
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 57.66
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H2O2X(45); OC#[Pt](18), HOX(10); ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OC#[Pt](18)+CH2O2X(42)<=>HOX(10)+C2H2O2X(45) 2.024120e+15 1.089 58.156
879. OC#[Pt](18) + CH2O2X(42) CXHO(13) + CH2O2X(46) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+12.3+14.8+16.1
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(143.51,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 34.30
S298 (cal/mol*K) = -8.98
G298 (kcal/mol) = 36.98
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), CH2O2X(46); OC#[Pt](18), CXHO(13); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW OC#[Pt](18)+CH2O2X(42)<=>CXHO(13)+CH2O2X(46) 1.405000e+24 -0.101 34.300
880. OC#[Pt](18) + CH2O2X(42) HX(4) + C2H2O3X(66) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+5.9+9.4+11.2
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(189.785,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 45.36
S298 (cal/mol*K) = -6.52
G298 (kcal/mol) = 47.30
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H2O3X(66); OC#[Pt](18), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OC#[Pt](18)+CH2O2X(42)<=>HX(4)+C2H2O3X(66) 1.036968e+17 0.937 45.360
881. OC#[Pt](18) + CH2O2X(42) HX(4) + C2H2O3X(61) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+7.1+10.2+11.7
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(166.929,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 39.90
S298 (cal/mol*K) = -13.29
G298 (kcal/mol) = 43.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H2O3X(61); OC#[Pt](18), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OC#[Pt](18)+CH2O2X(42)<=>HX(4)+C2H2O3X(61) 1.036968e+17 0.937 39.897
882. OC#[Pt](18) + CH2O2X(42) CX(9) + OC(O)O[Pt](245) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+8.0+10.8+12.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(157.831,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.72
S298 (cal/mol*K) = 1.01
G298 (kcal/mol) = 37.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OC(O)O[Pt](245); OC#[Pt](18), CX(9); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW OC#[Pt](18)+CH2O2X(42)<=>CX(9)+OC(O)O[Pt](245) 1.814000e+20 0.000 37.723
883. OC#[Pt](18) + CH2O2X(42) CX(9) + OOC(O)[Pt](246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.6-7.2+0.6+4.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(448.942,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 107.30
S298 (cal/mol*K) = 0.57
G298 (kcal/mol) = 107.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OOC(O)[Pt](246); OC#[Pt](18), CX(9); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW OC#[Pt](18)+CH2O2X(42)<=>CX(9)+OOC(O)[Pt](246) 1.814000e+20 0.000 107.300
884. CH2OX(26) + CH2O2X(42) HOX(10) + C2H3O2X(50) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.54
S298 (cal/mol*K) = -12.29
G298 (kcal/mol) = 0.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H3O2X(50); CH2OX(26), HOX(10); ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2OX(26)+CH2O2X(42)<=>HOX(10)+C2H3O2X(50) 1.036968e+17 0.937 29.088
885. CH2OX(26) + CH2O2X(42) CXHO(13) + OC(O)[Pt](51) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.83
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = 7.15
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), OC(O)[Pt](51); CH2OX(26), CXHO(13); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2OX(26)+CH2O2X(42)<=>CXHO(13)+OC(O)[Pt](51) 1.036968e+17 0.937 29.088
886. CH2OX(26) + CH2O2X(42) HX(4) + C2H3O3X(67) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -23.35
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -20.09
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H3O3X(67); CH2OX(26), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(26)+CH2O2X(42)<=>HX(4)+C2H3O3X(67) 1.036968e+17 0.937 29.088
887. CH2OX(26) + CH2O2X(42) HX(4) + C2H3O3X(81) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.42
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = 14.03
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H3O3X(81); CH2OX(26), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(26)+CH2O2X(42)<=>HX(4)+C2H3O3X(81) 1.036968e+17 0.937 29.088
888. CH2OX(26) + CH2O2X(42) CHX(12) + OC(O)O[Pt](245) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 9.66
S298 (cal/mol*K) = -2.28
G298 (kcal/mol) = 10.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OC(O)O[Pt](245); CH2OX(26), CHX(12); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(26)+CH2O2X(42)<=>CHX(12)+OC(O)O[Pt](245) 1.814000e+20 0.000 9.685
889. CH2OX(26) + CH2O2X(42) CHX(12) + OOC(O)[Pt](246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.4-1.1+4.7+7.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(331.531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 79.24
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = 80.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OOC(O)[Pt](246); CH2OX(26), CHX(12); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(26)+CH2O2X(42)<=>CHX(12)+OOC(O)[Pt](246) 1.814000e+20 0.000 79.238
890. CH2OX(26) + CH2O2X(42) OC#[Pt](18) + OCO[Pt](96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 1.11
S298 (cal/mol*K) = -8.12
G298 (kcal/mol) = 3.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OCO[Pt](96); CH2OX(26), OC#[Pt](18); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(26)+CH2O2X(42)<=>OC#[Pt](18)+OCO[Pt](96) 1.814000e+20 0.000 9.685
891. CH2OX(26) + CH2O2X(42) OC#[Pt](18) + OC(O)[Pt](51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.44
S298 (cal/mol*K) = -4.49
G298 (kcal/mol) = 9.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OC(O)[Pt](51); CH2OX(26), OC#[Pt](18); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(26)+CH2O2X(42)<=>OC#[Pt](18)+OC(O)[Pt](51) 1.814000e+20 0.000 9.685
892. HOX(10) + C2H2O3X(62) HOCXO(14) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -87.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -41.75
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = -40.96
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O3X(62), CH2O2X(42); HOX(10), HOCXO(14); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -87.3 to 0.0 kJ/mol. HOX(10)+C2H2O3X(62)<=>HOCXO(14)+CH2O2X(42) 1.000000e+17 0.000 0.000
894. CXHO(13) + CH2O3X(65) HOCXO(14) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -33.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.04
S298 (cal/mol*K) = 10.53
G298 (kcal/mol) = -19.18
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(65), CH2O2X(42); CXHO(13), HOCXO(14); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.5 to 0.0 kJ/mol. CXHO(13)+CH2O3X(65)<=>HOCXO(14)+CH2O2X(42) 2.000000e+17 0.000 0.000
895. HX(4) + C2H2O4X(70) HOCXO(14) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -69.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -33.23
S298 (cal/mol*K) = 12.90
G298 (kcal/mol) = -37.07
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O4X(70), CH2O2X(42); HX(4), HOCXO(14); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -69.5 to 0.0 kJ/mol. HX(4)+C2H2O4X(70)<=>HOCXO(14)+CH2O2X(42) 2.000000e+17 0.000 0.000
896. HX(4) + C2H2O4X(84) HOCXO(14) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -78.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -37.53
S298 (cal/mol*K) = 5.92
G298 (kcal/mol) = -39.30
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O4X(84), CH2O2X(42); HX(4), HOCXO(14); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -78.5 to 0.0 kJ/mol. HX(4)+C2H2O4X(84)<=>HOCXO(14)+CH2O2X(42) 1.000000e+17 0.000 0.000
897. HOCXO(14) + CH2O2X(42) site(3) + C2H3O4X(247) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+12.5+14.5+15.5
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(115.45,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 27.59
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = 28.14
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCXO(14), C2H3O4X(247); CH2O2X(42), C2H3O4X(247); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HOCXO(14)+CH2O2X(42)<=>site(3)+C2H3O4X(247) 3.061600e+22 0.000 27.593
898. HOCXO(14) + CH2O2X(42) site(3) + C2H3O4X(248) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+13.0+15.2+16.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(123.675,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 29.56
S298 (cal/mol*K) = -6.74
G298 (kcal/mol) = 31.57
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCXO(14), C2H3O4X(248); CH2O2X(42), C2H3O4X(248); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HOCXO(14)+CH2O2X(42)<=>site(3)+C2H3O4X(248) 3.234000e+23 0.000 29.559
899. HOCXO(14) + CH2O2X(42) OCX(8) + OC(O)O[Pt](245) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+13.9+14.7+15.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(45.2798,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.82
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = 12.26
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OC(O)O[Pt](245); HOCXO(14), OCX(8); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HOCXO(14)+CH2O2X(42)<=>OCX(8)+OC(O)O[Pt](245) 1.814000e+20 0.000 10.822
900. HOCXO(14) + CH2O2X(42) OCX(8) + OOC(O)[Pt](246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.9-1.3+4.5+7.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(336.391,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 80.40
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = 81.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OOC(O)[Pt](246); HOCXO(14), OCX(8); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HOCXO(14)+CH2O2X(42)<=>OCX(8)+OOC(O)[Pt](246) 1.814000e+20 0.000 80.399
901. HOX(10) + C2H2O3X(78) CHO2X(17) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -122.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -58.58
S298 (cal/mol*K) = -5.90
G298 (kcal/mol) = -56.82
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O3X(78), CH2O2X(42); HOX(10), CHO2X(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -122.6 to 0.0 kJ/mol. HOX(10)+C2H2O3X(78)<=>CHO2X(17)+CH2O2X(42) 2.000000e+17 0.000 0.000
902. CXHO(13) + CH2O3X(80) CHO2X(17) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -207.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -99.03
S298 (cal/mol*K) = -3.94
G298 (kcal/mol) = -97.86
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(80), CH2O2X(42); CXHO(13), CHO2X(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -207.2 to 0.0 kJ/mol. CXHO(13)+CH2O3X(80)<=>CHO2X(17)+CH2O2X(42) 1.000000e+17 0.000 0.000
903. HX(4) + C2H2O4X(84) CHO2X(17) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -90.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -43.37
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -41.81
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O4X(84), CH2O2X(42); HX(4), CHO2X(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -90.7 to 0.0 kJ/mol. HX(4)+C2H2O4X(84)<=>CHO2X(17)+CH2O2X(42) 1.000000e+17 0.000 0.000
904. HX(4) + C2H2O4X(86) CHO2X(17) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -146.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -70.14
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = -70.61
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O4X(86), CH2O2X(42); HX(4), CHO2X(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -146.7 to 0.0 kJ/mol. HX(4)+C2H2O4X(86)<=>CHO2X(17)+CH2O2X(42) 2.000000e+17 0.000 0.000
905. CHO2X(17) + CH2O2X(42) site(3) + C2H3O4X(249) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+9.2+12.3+13.8
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(174.602,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 41.73
S298 (cal/mol*K) = 9.12
G298 (kcal/mol) = 39.01
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO2X(17), C2H3O4X(249); CH2O2X(42), C2H3O4X(249); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHO2X(17)+CH2O2X(42)<=>site(3)+C2H3O4X(249) 2.176000e+22 0.000 41.731
906. CHO2X(17) + CH2O2X(42) site(3) + C2H3O4X(250) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.0-0.2+6.3+9.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(377.916,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 90.32
S298 (cal/mol*K) = 5.44
G298 (kcal/mol) = 88.70
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO2X(17), C2H3O4X(250); CH2O2X(42), C2H3O4X(250); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHO2X(17)+CH2O2X(42)<=>site(3)+C2H3O4X(250) 3.234000e+23 0.000 90.324
907. CHO2X(17) + CH2O2X(42) OX(6) + C2H3O3X(244) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+7.0+10.1+11.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(177.469,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 42.42
S298 (cal/mol*K) = 7.08
G298 (kcal/mol) = 40.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H3O3X(244); CHO2X(17), OX(6); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHO2X(17)+CH2O2X(42)<=>OX(6)+C2H3O3X(244) 1.814000e+20 0.000 42.416
908. CHO2X(17) + CH2O2X(42) OX(6) + C2H3O3X(81) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+8.1+10.8+12.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(156.695,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.45
S298 (cal/mol*K) = 2.05
G298 (kcal/mol) = 36.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H3O3X(81); CHO2X(17), OX(6); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHO2X(17)+CH2O2X(42)<=>OX(6)+C2H3O3X(81) 1.814000e+20 0.000 37.451
909. HOX(10) + C2H4O2X(99) CH2O2X(42) + OC[Pt](47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -71.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -34.33
S298 (cal/mol*K) = 2.39
G298 (kcal/mol) = -35.04
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O2X(99), CH2O2X(42); HOX(10), OC[Pt](47); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -71.8 to 0.0 kJ/mol. HOX(10)+C2H4O2X(99)<=>CH2O2X(42)+OC[Pt](47) 1.000000e+17 0.000 0.000
910. CH2O2X(42) + OC[Pt](47) CHO2X(17) + CO.[Pt](93) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -11.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.33
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = -2.21
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O2X(42), CHO2X(17); OC[Pt](47), CO.[Pt](93); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.1 to 0.0 kJ/mol. CH2O2X(42)+OC[Pt](47)<=>CHO2X(17)+CO.[Pt](93) 1.000000e+17 0.000 0.000
911. CXHO(13) + OCO.[Pt](101) CH2O2X(42) + OC[Pt](47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -49.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.70
S298 (cal/mol*K) = -22.14
G298 (kcal/mol) = -17.11
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: OCO.[Pt](101), CH2O2X(42); CXHO(13), OC[Pt](47); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -49.6 to 0.0 kJ/mol. CXHO(13)+OCO.[Pt](101)<=>CH2O2X(42)+OC[Pt](47) 2.000000e+17 0.000 0.000
912. HOCXO(14) + CO.[Pt](93) CH2O2X(42) + OC[Pt](47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.51
S298 (cal/mol*K) = -0.71
G298 (kcal/mol) = -0.30
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HOCXO(14), CH2O2X(42); CO.[Pt](93), OC[Pt](47); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.1 to 0.0 kJ/mol. HOCXO(14)+CO.[Pt](93)<=>CH2O2X(42)+OC[Pt](47) 3.000000e+17 0.000 0.000
913. HX(4) + C2H4O3X(106) CH2O2X(42) + OC[Pt](47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -30.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.52
S298 (cal/mol*K) = 1.04
G298 (kcal/mol) = -14.83
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O3X(106), CH2O2X(42); HX(4), OC[Pt](47); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -30.4 to 0.0 kJ/mol. HX(4)+C2H4O3X(106)<=>CH2O2X(42)+OC[Pt](47) 1.000000e+17 0.000 0.000
914. HX(4) + C2H4O3X(108) CH2O2X(42) + OC[Pt](47) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -61.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -29.30
S298 (cal/mol*K) = -17.83
G298 (kcal/mol) = -23.99
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O3X(108), CH2O2X(42); HX(4), OC[Pt](47); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -61.3 to 0.0 kJ/mol. HX(4)+C2H4O3X(108)<=>CH2O2X(42)+OC[Pt](47) 1.000000e+17 0.000 0.000
915. CH2O2X(42) + OC[Pt](47) site(3) + OCC(O)O[Pt](251) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+13.3+15.1+15.9
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(98.3742,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 23.51
S298 (cal/mol*K) = 4.10
G298 (kcal/mol) = 22.29
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OC[Pt](47), OCC(O)O[Pt](251); CH2O2X(42), OCC(O)O[Pt](251); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(42)+OC[Pt](47)<=>site(3)+OCC(O)O[Pt](251) 3.061600e+22 0.000 23.512
916. CH2O2X(42) + OC[Pt](47) site(3) + OCOC(O)[Pt](252) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+11.4+14.1+15.5
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(154.5,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 36.93
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = 37.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OC[Pt](47), OCOC(O)[Pt](252); CH2O2X(42), OCOC(O)[Pt](252); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(42)+OC[Pt](47)<=>site(3)+OCOC(O)[Pt](252) 3.234000e+23 0.000 36.926
917. CH2O2X(42) + OC[Pt](47) CH2X(91) + OC(O)O[Pt](245) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+8.9+11.4+12.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(140.694,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 33.63
S298 (cal/mol*K) = -2.25
G298 (kcal/mol) = 34.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OC(O)O[Pt](245); OC[Pt](47), CH2X(91); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+OC[Pt](47)<=>CH2X(91)+OC(O)O[Pt](245) 1.814000e+20 0.000 33.627
918. CH2O2X(42) + OC[Pt](47) CH2X(91) + OOC(O)[Pt](246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.9-6.3+1.2+5.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(431.805,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 103.20
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 104.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OOC(O)[Pt](246); OC[Pt](47), CH2X(91); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+OC[Pt](47)<=>CH2X(91)+OOC(O)[Pt](246) 1.814000e+20 0.000 103.204
919. CH2O2X(42) + OC[Pt](47) CH2OX(26) + OCO[Pt](96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+10.4+12.5+13.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(117.189,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 28.01
S298 (cal/mol*K) = -6.38
G298 (kcal/mol) = 29.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OCO[Pt](96); OC[Pt](47), CH2OX(26); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+OC[Pt](47)<=>CH2OX(26)+OCO[Pt](96) 3.628000e+20 0.000 28.009
920. CH2O2X(42) + OC[Pt](47) CH2OX(26) + OC(O)[Pt](51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+8.8+11.4+12.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(147.873,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 35.34
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = 36.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OC(O)[Pt](51); OC[Pt](47), CH2OX(26); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+OC[Pt](47)<=>CH2OX(26)+OC(O)[Pt](51) 3.628000e+20 0.000 35.342
921. CHX(12) + CH2O2X(42) HX(4) + C2H2O2X(112) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.60
S298 (cal/mol*K) = -8.28
G298 (kcal/mol) = 13.06
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H2O2X(112); CHX(12), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CHX(12)+CH2O2X(42)<=>HX(4)+C2H2O2X(112) 1.036968e+17 0.937 29.088
922. CHX(12) + CH2O2X(42) HX(4) + C2H2O2X(31) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+5.3+9.0+10.8
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(201.776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 48.23
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = 50.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H2O2X(31); CHX(12), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CHX(12)+CH2O2X(42)<=>HX(4)+C2H2O2X(31) 1.036968e+17 0.937 48.226
923. CHX(12) + CH2O2X(42) CX(9) + OCO[Pt](96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+9.9+12.0+13.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(122.037,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 29.17
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 30.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OCO[Pt](96); CHX(12), CX(9); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHX(12)+CH2O2X(42)<=>CX(9)+OCO[Pt](96) 1.814000e+20 0.000 29.168
924. CHX(12) + CH2O2X(42) CX(9) + OC(O)[Pt](51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+8.3+10.9+12.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(152.721,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 36.50
S298 (cal/mol*K) = -1.21
G298 (kcal/mol) = 36.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OC(O)[Pt](51); CHX(12), CX(9); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHX(12)+CH2O2X(42)<=>CX(9)+OC(O)[Pt](51) 1.814000e+20 0.000 36.501
925. CH2X(91) + CH2O2X(42) HOX(10) + C2H3OX(117) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.47
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = 11.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H3OX(117); CH2X(91), HOX(10); ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2X(91)+CH2O2X(42)<=>HOX(10)+C2H3OX(117) 1.036968e+17 0.937 29.088
926. CH2X(91) + CH2O2X(42) HX(4) + C2H3O2X(120) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.85
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -6.87
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H3O2X(120); CH2X(91), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2X(91)+CH2O2X(42)<=>HX(4)+C2H3O2X(120) 1.036968e+17 0.937 29.088
927. CH2X(91) + CH2O2X(42) HX(4) + C2H3O2X(121) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.61
S298 (cal/mol*K) = -9.33
G298 (kcal/mol) = -4.83
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2H3O2X(121); CH2X(91), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2X(91)+CH2O2X(42)<=>HX(4)+C2H3O2X(121) 1.036968e+17 0.937 29.088
928. CH2X(91) + CH2O2X(42) CHX(12) + OCO[Pt](96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 4.04
S298 (cal/mol*K) = -6.41
G298 (kcal/mol) = 5.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OCO[Pt](96); CH2X(91), CHX(12); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2X(91)+CH2O2X(42)<=>CHX(12)+OCO[Pt](96) 3.628000e+20 0.000 9.685
929. CH2X(91) + CH2O2X(42) CHX(12) + OC(O)[Pt](51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.1+14.9+15.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(47.5992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.38
S298 (cal/mol*K) = -2.78
G298 (kcal/mol) = 12.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OC(O)[Pt](51); CH2X(91), CHX(12); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2X(91)+CH2O2X(42)<=>CHX(12)+OC(O)[Pt](51) 3.628000e+20 0.000 11.376
930. CH2O2X(42) + C2H2OX(111) HOX(10) + C3H3O2X(129) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+9.3+11.6+12.8
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(125.66,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.03
S298 (cal/mol*K) = -6.22
G298 (kcal/mol) = 31.89
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C3H3O2X(129); CH2O2X(42), HOX(10); ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2O2X(42)+C2H2OX(111)<=>HOX(10)+C3H3O2X(129) 1.036968e+17 0.937 30.033
931. CH2O2X(42) + C2H2OX(111) CHO2X(17) + C2H3OX(117) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.76
S298 (cal/mol*K) = -13.25
G298 (kcal/mol) = 2.19
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3OX(117); CH2O2X(42), CHO2X(17); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2O2X(42)+C2H2OX(111)<=>CHO2X(17)+C2H3OX(117) 1.036968e+17 0.937 29.088
932. CH2O2X(42) + C2H2OX(111) CXHO(13) + C2H3O2X(50) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.35
S298 (cal/mol*K) = -10.20
G298 (kcal/mol) = 0.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3O2X(50); CH2O2X(42), CXHO(13); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2O2X(42)+C2H2OX(111)<=>CXHO(13)+C2H3O2X(50) 1.036968e+17 0.937 29.088
933. CH2O2X(42) + C2H2OX(111) HOCXO(14) + C2H3OX(117) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.08
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = 4.70
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3OX(117); CH2O2X(42), HOCXO(14); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2O2X(42)+C2H2OX(111)<=>HOCXO(14)+C2H3OX(117) 1.036968e+17 0.937 29.088
934. CH2O2X(42) + C2H2OX(111) HX(4) + C3H3O3X(132) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.56
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = 24.32
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C3H3O3X(132); CH2O2X(42), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2O2X(42)+C2H2OX(111)<=>HX(4)+C3H3O3X(132) 1.036968e+17 0.937 29.088
935. CH2O2X(42) + C2H2OX(111) HX(4) + C3H3O3X(133) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.21
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = 7.37
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX(111), C3H3O3X(133); CH2O2X(42), HX(4); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2O2X(42)+C2H2OX(111)<=>HX(4)+C3H3O3X(133) 1.036968e+17 0.937 29.088
936. CH2O2X(42) + C2H2OX(111) CHX(12) + C2H3O3X(244) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+9.1+11.5+12.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(137.45,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 32.85
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = 33.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3O3X(244); CH2O2X(42), CHX(12); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+C2H2OX(111)<=>CHX(12)+C2H3O3X(244) 1.814000e+20 0.000 32.851
937. CH2O2X(42) + C2H2OX(111) CHX(12) + C2H3O3X(81) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.2+13.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(116.835,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 116.7 to 116.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.89
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = 29.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2H3O3X(81); CH2O2X(42), CHX(12); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 116.7 to 116.8 kJ/mol to match endothermicity of reaction. CH2O2X(42)+C2H2OX(111)<=>CHX(12)+C2H3O3X(81) 1.814000e+20 0.000 27.924
938. CH2O2X(42) + C2H2OX(111) OCO[Pt](96) + C2HOX(125) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+11.7+13.3+14.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(86.3392,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 86.3 to 86.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.63
S298 (cal/mol*K) = -2.78
G298 (kcal/mol) = 21.45
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2HOX(125); CH2O2X(42), OCO[Pt](96); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 86.3 to 86.3 kJ/mol to match endothermicity of reaction. CH2O2X(42)+C2H2OX(111)<=>OCO[Pt](96)+C2HOX(125) 1.814000e+20 0.000 20.636
939. CH2O2X(42) + C2H2OX(111) OC(O)[Pt](51) + C2HOX(125) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+10.1+12.2+13.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(116.984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 27.96
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = 27.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2OX(111), C2HOX(125); CH2O2X(42), OC(O)[Pt](51); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+C2H2OX(111)<=>OC(O)[Pt](51)+C2HOX(125) 1.814000e+20 0.000 27.960
940. CH2O2X(42) + C2HOX(125) HOX(10) + C3H2O2X(140) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+8.6+10.8+11.9
SurfaceArrhenius(A=(2.02412e+11,'m^2/(mol*s)'), n=1.08881, Ea=(114.776,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.22
S298 (cal/mol*K) = -19.11
G298 (kcal/mol) = 24.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HOX(125), C3H2O2X(140); CH2O2X(42), HOX(10); ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CH2O2X(42)+C2HOX(125)<=>HOX(10)+C3H2O2X(140) 2.024120e+15 1.089 27.432
941. CH2O2X(42) + C2HOX(125) CXHO(13) + C2H2O2X(45) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+11.1+14.0+15.5
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(166.618,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 39.82
S298 (cal/mol*K) = -1.61
G298 (kcal/mol) = 40.30
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HOX(125), C2H2O2X(45); CH2O2X(42), CXHO(13); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CH2O2X(42)+C2HOX(125)<=>CXHO(13)+C2H2O2X(45) 1.405000e+24 -0.101 39.823
942. CH2O2X(42) + C2HOX(125) HX(4) + C3H2O3X(141) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.17
S298 (cal/mol*K) = -18.22
G298 (kcal/mol) = 27.60
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HOX(125), C3H2O3X(141); CH2O2X(42), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2O2X(42)+C2HOX(125)<=>HX(4)+C3H2O3X(141) 1.036968e+17 0.937 29.088
943. CH2O2X(42) + C2HOX(125) HX(4) + C3H2O3X(142) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+7.8+10.6+12.1
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(153.89,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 36.78
S298 (cal/mol*K) = -10.89
G298 (kcal/mol) = 40.02
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HOX(125), C3H2O3X(142); CH2O2X(42), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2O2X(42)+C2HOX(125)<=>HX(4)+C3H2O3X(142) 1.036968e+17 0.937 36.781
944. CH2O2X(42) + C2HOX(125) CX(9) + C2H3O3X(244) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+7.2+10.2+11.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(173.187,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 41.39
S298 (cal/mol*K) = -3.66
G298 (kcal/mol) = 42.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2HOX(125), C2H3O3X(244); CH2O2X(42), CX(9); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+C2HOX(125)<=>CX(9)+C2H3O3X(244) 1.814000e+20 0.000 41.393
945. CH2O2X(42) + C2HOX(125) CX(9) + C2H3O3X(81) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+8.3+11.0+12.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(152.412,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 36.43
S298 (cal/mol*K) = -8.69
G298 (kcal/mol) = 39.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2HOX(125), C2H3O3X(81); CH2O2X(42), CX(9); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+C2HOX(125)<=>CX(9)+C2H3O3X(81) 1.814000e+20 0.000 36.427
946. CX(9) + CH2O2X(42) HX(4) + C2HO2X(144) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -24.82
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = -22.74
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2HO2X(144); CX(9), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CX(9)+CH2O2X(42)<=>HX(4)+C2HO2X(144) 1.036968e+17 0.937 29.088
947. CX(9) + CH2O2X(42) HX(4) + C2HO2X(29) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.24
S298 (cal/mol*K) = -52.93
G298 (kcal/mol) = 35.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O2X(42), C2HO2X(29); CX(9), HX(4); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CX(9)+CH2O2X(42)<=>HX(4)+C2HO2X(29) 1.036968e+17 0.937 29.088
948. HOX(10) + C2H4OX(155) CH2O2X(42) + C[Pt](114) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -15.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.34
S298 (cal/mol*K) = 8.98
G298 (kcal/mol) = -10.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(155), CH2O2X(42); HOX(10), C[Pt](114); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -15.4 to 0.0 kJ/mol. HOX(10)+C2H4OX(155)<=>CH2O2X(42)+C[Pt](114) 1.000000e+17 0.000 0.000
949. CXHO(13) + CO.[Pt](93) CH2O2X(42) + C[Pt](114) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -5.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.45
S298 (cal/mol*K) = 3.35
G298 (kcal/mol) = -3.45
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CO.[Pt](93), CH2O2X(42); CXHO(13), C[Pt](114); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -5.1 to 0.0 kJ/mol. CXHO(13)+CO.[Pt](93)<=>CH2O2X(42)+C[Pt](114) 1.000000e+17 0.000 0.000
950. CH2O2X(42) + C[Pt](114) HX(4) + C2H4O2X(160) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.55
S298 (cal/mol*K) = 13.90
G298 (kcal/mol) = -4.70
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O2X(42), C2H4O2X(160); C[Pt](114), HX(4); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.2 to 0.0 kJ/mol. CH2O2X(42)+C[Pt](114)<=>HX(4)+C2H4O2X(160) 1.000000e+17 0.000 0.000
951. HX(4) + C2H4O2X(162) CH2O2X(42) + C[Pt](114) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.4+12.2+12.5+12.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(15.1548,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from 8.3 to 15.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.98
S298 (cal/mol*K) = 13.56
G298 (kcal/mol) = -0.06
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O2X(162), CH2O2X(42); HX(4), C[Pt](114); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 8.3 to 15.2 kJ/mol to match endothermicity of reaction. HX(4)+C2H4O2X(162)<=>CH2O2X(42)+C[Pt](114) 1.000000e+17 0.000 3.622
952. CH2O2X(42) + C[Pt](114) site(3) + CC(O)O[Pt](253) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 3.73
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = 4.92
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C[Pt](114), CC(O)O[Pt](253); CH2O2X(42), CC(O)O[Pt](253); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(42)+C[Pt](114)<=>site(3)+CC(O)O[Pt](253) 3.061600e+22 0.000 15.681
953. CH2O2X(42) + C[Pt](114) site(3) + COC(O)[Pt](225) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+14.0+15.8+16.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(105.205,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 25.14
S298 (cal/mol*K) = -7.57
G298 (kcal/mol) = 27.40
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C[Pt](114), COC(O)[Pt](225); CH2O2X(42), COC(O)[Pt](225); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(42)+C[Pt](114)<=>site(3)+COC(O)[Pt](225) 3.234000e+23 0.000 25.145
954. CH2O2X(42) + C[Pt](114) CH2X(91) + OCO[Pt](96) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+12.1+13.6+14.4
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(89.4397,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 21.38
S298 (cal/mol*K) = -13.12
G298 (kcal/mol) = 25.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OCO[Pt](96); C[Pt](114), CH2X(91); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+C[Pt](114)<=>CH2X(91)+OCO[Pt](96) 5.442000e+20 0.000 21.377
955. CH2O2X(42) + C[Pt](114) CH2X(91) + OC(O)[Pt](51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+10.5+12.6+13.6
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(120.123,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 28.71
S298 (cal/mol*K) = -9.49
G298 (kcal/mol) = 31.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), OC(O)[Pt](51); C[Pt](114), CH2X(91); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+C[Pt](114)<=>CH2X(91)+OC(O)[Pt](51) 5.442000e+20 0.000 28.710
956. C[Pt](114) + OCO[Pt](96) CH2O2X(42) + C.[Pt](150) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+15.2+16.0+16.5
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(50.7551,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -19.45
S298 (cal/mol*K) = 27.81
G298 (kcal/mol) = -27.74
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OCO[Pt](96), CH2O2X(42); C[Pt](114), C.[Pt](150); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW C[Pt](114)+OCO[Pt](96)<=>CH2O2X(42)+C.[Pt](150) 6.400000e+21 0.000 12.131
957. C[Pt](114) + OC(O)[Pt](51) CH2O2X(42) + C.[Pt](150) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.7+16.2+16.8+17.0
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(29.8902,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -26.79
S298 (cal/mol*K) = 24.18
G298 (kcal/mol) = -33.99
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC(O)[Pt](51), CH2O2X(42); C[Pt](114), C.[Pt](150); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW C[Pt](114)+OC(O)[Pt](51)<=>CH2O2X(42)+C.[Pt](150) 6.400000e+21 0.000 7.144
958. CH2O2X(42) + C.[Pt](150) HX(4) + CC(O)O[Pt](253) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+9.5+11.4+12.3
SurfaceArrhenius(A=(4.14775e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 9.64
S298 (cal/mol*K) = -26.71
G298 (kcal/mol) = 17.60
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), CC(O)O[Pt](253); C.[Pt](150), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(42)+C.[Pt](150)<=>HX(4)+CC(O)O[Pt](253) 4.147749e+14 1.249 22.128
959. CH2O2X(42) + C.[Pt](150) HX(4) + COC(O)[Pt](225) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+7.6+10.1+11.3
SurfaceArrhenius(A=(4.14775e+10,'m^2/(mol*s)'), n=1.24904, Ea=(129.93,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.05
S298 (cal/mol*K) = -30.30
G298 (kcal/mol) = 40.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), COC(O)[Pt](225); C.[Pt](150), HX(4); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(42)+C.[Pt](150)<=>HX(4)+COC(O)[Pt](225) 4.147749e+14 1.249 31.054
960. HOX(10) + C3H4O2X(180) CH2O2X(42) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -116.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -16.37
G298 (kcal/mol) = -50.65
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C3H4O2X(180), C2H3OX(151); HOX(10), CH2O2X(42); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -116.2 to 0.0 kJ/mol. HOX(10)+C3H4O2X(180)<=>CH2O2X(42)+C2H3OX(151) 1.000000e+17 0.000 0.000
961. CHO2X(17) + C2H4OX(155) CH2O2X(42) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+12.5+12.6+12.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(10.299,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from 4.9 to 10.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.32
S298 (cal/mol*K) = 18.07
G298 (kcal/mol) = -3.06
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); CHO2X(17), CH2O2X(42); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 4.9 to 10.3 kJ/mol to match endothermicity of reaction. CHO2X(17)+C2H4OX(155)<=>CH2O2X(42)+C2H3OX(151) 1.000000e+17 0.000 2.462
962. CXHO(13) + C2H4O2X(160) CH2O2X(42) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -29.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.92
S298 (cal/mol*K) = -17.03
G298 (kcal/mol) = -8.84
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O2X(160), C2H3OX(151); CXHO(13), CH2O2X(42); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.1 to 0.0 kJ/mol. CXHO(13)+C2H4O2X(160)<=>CH2O2X(42)+C2H3OX(151) 1.000000e+17 0.000 0.000
963. HOCXO(14) + C2H4OX(155) CH2O2X(42) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -7.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.52
S298 (cal/mol*K) = 6.89
G298 (kcal/mol) = -5.57
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(155), C2H3OX(151); HOCXO(14), CH2O2X(42); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -7.4 to 0.0 kJ/mol. HOCXO(14)+C2H4OX(155)<=>CH2O2X(42)+C2H3OX(151) 1.000000e+17 0.000 0.000
964. HX(4) + C3H4O3X(187) CH2O2X(42) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -73.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -35.11
S298 (cal/mol*K) = -14.41
G298 (kcal/mol) = -30.81
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C3H4O3X(187), C2H3OX(151); HX(4), CH2O2X(42); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -73.4 to 0.0 kJ/mol. HX(4)+C3H4O3X(187)<=>CH2O2X(42)+C2H3OX(151) 1.000000e+17 0.000 0.000
965. HX(4) + C3H4O3X(190) CH2O2X(42) + C2H3OX(151) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -75.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -35.87
S298 (cal/mol*K) = -20.59
G298 (kcal/mol) = -29.74
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C3H4O3X(190), C2H3OX(151); HX(4), CH2O2X(42); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -75.0 to 0.0 kJ/mol. HX(4)+C3H4O3X(190)<=>CH2O2X(42)+C2H3OX(151) 1.000000e+17 0.000 0.000
966. CH2O2X(42) + C2H3OX(151) site(3) + C3H5O3X(254) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.9+13.4+14.7
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(144.761,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 34.60
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = 35.25
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C2H3OX(151), C3H5O3X(254); CH2O2X(42), C3H5O3X(254); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(42)+C2H3OX(151)<=>site(3)+C3H5O3X(254) 3.061600e+22 0.000 34.599
967. CH2O2X(42) + C2H3OX(151) site(3) + C3H5O3X(255) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+13.1+15.2+16.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(122.587,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 29.30
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = 31.22
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C2H3OX(151), C3H5O3X(255); CH2O2X(42), C3H5O3X(255); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(42)+C2H3OX(151)<=>site(3)+C3H5O3X(255) 3.234000e+23 0.000 29.299
968. CH2O2X(42) + C2H3OX(151) OCX(8) + CC(O)O[Pt](253) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 1.29
S298 (cal/mol*K) = -7.40
G298 (kcal/mol) = 3.50
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX(151), CC(O)O[Pt](253); CH2O2X(42), OCX(8); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+C2H3OX(151)<=>OCX(8)+CC(O)O[Pt](253) 1.814000e+20 0.000 9.685
969. CH2O2X(42) + C2H3OX(151) OCX(8) + COC(O)[Pt](225) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.3+13.0+13.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(95.0014,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 22.71
S298 (cal/mol*K) = -10.99
G298 (kcal/mol) = 25.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX(151), COC(O)[Pt](225); CH2O2X(42), OCX(8); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+C2H3OX(151)<=>OCX(8)+COC(O)[Pt](225) 1.814000e+20 0.000 22.706
970. HOX(10) + C2H3O2X(205) CH2OX(27) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.4+15.5+16.1+16.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(39.3429,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -23.46
S298 (cal/mol*K) = 29.15
G298 (kcal/mol) = -32.15
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3O2X(205), CH2O2X(42); HOX(10), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(10)+C2H3O2X(205)<=>CH2OX(27)+CH2O2X(42) 3.200000e+21 0.000 9.403
971. CXHO(13) + OCO[Pt](96) CH2OX(27) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+11.3+13.4+14.4
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(119.086,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 4.56
S298 (cal/mol*K) = 20.02
G298 (kcal/mol) = -1.40
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OCO[Pt](96), CH2O2X(42); CXHO(13), CH2OX(27); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CXHO(13)+OCO[Pt](96)<=>CH2OX(27)+CH2O2X(42) 3.200000e+21 0.000 28.462 DUPLICATE
972. HOX(10) + C2H3O2X(121) CH2OX(27) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+11.5+13.5+14.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(114.471,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 2.94
S298 (cal/mol*K) = 29.61
G298 (kcal/mol) = -5.88
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3O2X(121), CH2O2X(42); HOX(10), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(10)+C2H3O2X(121)<=>CH2OX(27)+CH2O2X(42) 3.200000e+21 0.000 27.359
973. CXHO(13) + OOC[Pt](206) CH2OX(27) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -65.88
S298 (cal/mol*K) = 16.95
G298 (kcal/mol) = -70.93
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OOC[Pt](206), CH2O2X(42); CXHO(13), CH2OX(27); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CXHO(13)+OOC[Pt](206)<=>CH2OX(27)+CH2O2X(42) 3.200000e+21 0.000 0.000
974. CXHO(13) + OCO[Pt](96) CH2OX(27) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+11.6+13.7+14.7
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(119.086,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 4.56
S298 (cal/mol*K) = 20.02
G298 (kcal/mol) = -1.40
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OCO[Pt](96), CH2O2X(42); CXHO(13), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW CXHO(13)+OCO[Pt](96)<=>CH2OX(27)+CH2O2X(42) 6.400000e+21 0.000 28.462 DUPLICATE
975. CXHO(13) + OC(O)[Pt](51) CH2OX(27) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+12.7+14.4+15.2
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(98.2206,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -2.77
S298 (cal/mol*K) = 16.39
G298 (kcal/mol) = -7.65
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC(O)[Pt](51), CH2O2X(42); CXHO(13), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW CXHO(13)+OC(O)[Pt](51)<=>CH2OX(27)+CH2O2X(42) 6.400000e+21 0.000 23.475
976. CH2OX(27) + CH2O2X(42) HX(4) + C2H3O3X(207) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+8.9+10.8+11.7
SurfaceArrhenius(A=(1.03694e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.95
S298 (cal/mol*K) = -28.52
G298 (kcal/mol) = 12.45
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2H3O3X(207); CH2OX(27), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2OX(27)+CH2O2X(42)<=>HX(4)+C2H3O3X(207) 1.036937e+14 1.249 22.128
977. CH2OX(27) + CH2O2X(42) HX(4) + C2H3O3X(209) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+8.9+10.8+11.7
SurfaceArrhenius(A=(1.03694e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.16
S298 (cal/mol*K) = -25.28
G298 (kcal/mol) = 10.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2H3O3X(209); CH2OX(27), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2OX(27)+CH2O2X(42)<=>HX(4)+C2H3O3X(209) 1.036937e+14 1.249 22.128
978. CH2OX(27) + CH2O2X(42) HX(4) + C2H3O3X(208) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+8.9+10.8+11.7
SurfaceArrhenius(A=(1.03694e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -17.60
S298 (cal/mol*K) = -32.36
G298 (kcal/mol) = -7.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2H3O3X(208); CH2OX(27), HX(4); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2OX(27)+CH2O2X(42)<=>HX(4)+C2H3O3X(208) 1.036937e+14 1.249 22.128
979. CH2OX(27) + CH2O2X(42) HX(4) + C2H3O3X(210) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+2.1+6.2+8.3
SurfaceArrhenius(A=(1.03694e+10,'m^2/(mol*s)'), n=1.24904, Ea=(222.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 53.27
S298 (cal/mol*K) = -24.43
G298 (kcal/mol) = 60.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2H3O3X(210); CH2OX(27), HX(4); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2OX(27)+CH2O2X(42)<=>HX(4)+C2H3O3X(210) 1.036937e+14 1.249 53.267
980. CH2OX(27) + CH2O2X(42) HX(4) + C2H3O3X(244) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.2+11.1+12.0
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 13.33
S298 (cal/mol*K) = -15.67
G298 (kcal/mol) = 18.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2H3O3X(244); CH2OX(27), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2OX(27)+CH2O2X(42)<=>HX(4)+C2H3O3X(244) 2.073875e+14 1.249 22.128
981. CH2OX(27) + CH2O2X(42) HX(4) + C2H3O3X(81) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+9.2+11.1+12.0
SurfaceArrhenius(A=(2.07387e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 8.37
S298 (cal/mol*K) = -20.70
G298 (kcal/mol) = 14.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2H3O3X(81); CH2OX(27), HX(4); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2OX(27)+CH2O2X(42)<=>HX(4)+C2H3O3X(81) 2.073875e+14 1.249 22.128
982. CH2O2X(42) + CO[Pt](88) HOX(10) + C2H4O2X(162) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_Single_vdW Ea raised from -8.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.22
S298 (cal/mol*K) = -8.23
G298 (kcal/mol) = -1.77
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O2X(42), C2H4O2X(162); CO[Pt](88), HOX(10); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -8.8 to 0.0 kJ/mol. CH2O2X(42)+CO[Pt](88)<=>HOX(10)+C2H4O2X(162) 1.000000e+17 0.000 0.000
983. CH2O2X(42) + CO[Pt](88) CHO2X(17) + CO.[Pt](93) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -45.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.92
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -18.87
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O2X(42), CHO2X(17); CO[Pt](88), CO.[Pt](93); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -45.9 to 0.0 kJ/mol. CH2O2X(42)+CO[Pt](88)<=>CHO2X(17)+CO.[Pt](93) 1.000000e+17 0.000 0.000
984. CXHO(13) + COO.[Pt](224) CH2O2X(42) + CO[Pt](88) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -144.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -68.92
S298 (cal/mol*K) = -26.13
G298 (kcal/mol) = -61.14
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COO.[Pt](224), CH2O2X(42); CXHO(13), CO[Pt](88); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -144.2 to 0.0 kJ/mol. CXHO(13)+COO.[Pt](224)<=>CH2O2X(42)+CO[Pt](88) 1.000000e+17 0.000 0.000
985. CH2O2X(42) + CO[Pt](88) HOCXO(14) + CO.[Pt](93) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -33.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.08
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -16.36
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O2X(42), HOCXO(14); CO[Pt](88), CO.[Pt](93); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.6 to 0.0 kJ/mol. CH2O2X(42)+CO[Pt](88)<=>HOCXO(14)+CO.[Pt](93) 1.000000e+17 0.000 0.000
986. CH2O2X(42) + CO[Pt](88) HX(4) + C2H4O3X(228) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -14.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.74
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -5.49
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O2X(42), C2H4O3X(228); CO[Pt](88), HX(4); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.1 to 0.0 kJ/mol. CH2O2X(42)+CO[Pt](88)<=>HX(4)+C2H4O3X(228) 1.000000e+17 0.000 0.000
987. HX(4) + C2H4O3X(230) CH2O2X(42) + CO[Pt](88) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -119.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -56.88
S298 (cal/mol*K) = -18.74
G298 (kcal/mol) = -51.29
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O3X(230), CH2O2X(42); HX(4), CO[Pt](88); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -119.0 to 0.0 kJ/mol. HX(4)+C2H4O3X(230)<=>CH2O2X(42)+CO[Pt](88) 1.000000e+17 0.000 0.000
988. CH2O2X(42) + CO[Pt](88) site(3) + COC(O)O[Pt](256) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.4+14.9+16.0+16.6
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(66.5664,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 15.91
S298 (cal/mol*K) = 2.08
G298 (kcal/mol) = 15.29
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO[Pt](88), COC(O)O[Pt](256); CH2O2X(42), COC(O)O[Pt](256); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O2X(42)+CO[Pt](88)<=>site(3)+COC(O)O[Pt](256) 2.176000e+22 0.000 15.910
989. CH2O2X(42) + CO[Pt](88) site(3) + COOC(O)[Pt](257) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8+2.4+8.1+10.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(328.287,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 78.46
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = 78.60
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO[Pt](88), COOC(O)[Pt](257); CH2O2X(42), COOC(O)[Pt](257); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O2X(42)+CO[Pt](88)<=>site(3)+COOC(O)[Pt](257) 3.234000e+23 0.000 78.463
990. CH2O2X(42) + CO[Pt](88) OX(6) + CC(O)O[Pt](253) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -9.67
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = -8.75
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), CC(O)O[Pt](253); CO[Pt](88), OX(6); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+CO[Pt](88)<=>OX(6)+CC(O)O[Pt](253) 1.814000e+20 0.000 9.685
991. CH2O2X(42) + CO[Pt](88) OX(6) + COC(O)[Pt](225) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+13.7+14.5+15.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(49.1619,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.75
S298 (cal/mol*K) = -6.65
G298 (kcal/mol) = 13.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(42), COC(O)[Pt](225); CO[Pt](88), OX(6); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O2X(42)+CO[Pt](88)<=>OX(6)+COC(O)[Pt](225) 1.814000e+20 0.000 11.750
992. HOX(10) + C2H3O3X(244) CH2O2X(42) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -37.69
S298 (cal/mol*K) = 9.79
G298 (kcal/mol) = -40.61
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3O3X(244), CH2O2X(42); HOX(10), CH2O2X(42); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(10)+C2H3O3X(244)<=>CH2O2X(42)+CH2O2X(42) 3.200000e+21 0.000 0.000
993. CHO2X(17) + OCO[Pt](96) CH2O2X(42) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+11.6+13.7+14.7
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(118.447,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 4.34
S298 (cal/mol*K) = 26.38
G298 (kcal/mol) = -3.52
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OCO[Pt](96), CH2O2X(42); CHO2X(17), CH2O2X(42); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(17)+OCO[Pt](96)<=>CH2O2X(42)+CH2O2X(42) 6.400000e+21 0.000 28.310
994. CXHO(13) + OC(O)O[Pt](245) CH2O2X(42) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.4+14.6+15.7+16.2
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(61.4643,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -15.69
S298 (cal/mol*K) = 8.39
G298 (kcal/mol) = -18.19
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC(O)O[Pt](245), CH2O2X(42); CXHO(13), CH2O2X(42); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW CXHO(13)+OC(O)O[Pt](245)<=>CH2O2X(42)+CH2O2X(42) 6.400000e+21 0.000 14.690
995. HOCXO(14) + OCO[Pt](96) CH2O2X(42) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+12.5+14.3+15.1
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(101.832,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -1.50
S298 (cal/mol*K) = 15.20
G298 (kcal/mol) = -6.03
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OCO[Pt](96), CH2O2X(42); HOCXO(14), CH2O2X(42); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW HOCXO(14)+OCO[Pt](96)<=>CH2O2X(42)+CH2O2X(42) 6.400000e+21 0.000 24.338
996. HOX(10) + C2H3O3X(81) CH2O2X(42) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.1+16.8+17.1+17.2
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(12.9873,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -32.73
S298 (cal/mol*K) = 14.83
G298 (kcal/mol) = -37.15
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3O3X(81), CH2O2X(42); HOX(10), CH2O2X(42); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(10)+C2H3O3X(81)<=>CH2O2X(42)+CH2O2X(42) 3.200000e+21 0.000 3.104
997. CHO2X(17) + OC(O)[Pt](51) CH2O2X(42) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.7+14.4+15.3
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(97.5826,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -2.99
S298 (cal/mol*K) = 22.74
G298 (kcal/mol) = -9.77
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC(O)[Pt](51), CH2O2X(42); CHO2X(17), CH2O2X(42); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(17)+OC(O)[Pt](51)<=>CH2O2X(42)+CH2O2X(42) 6.400000e+21 0.000 23.323
998. CXHO(13) + OOC(O)[Pt](246) CH2O2X(42) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -85.27
S298 (cal/mol*K) = 8.83
G298 (kcal/mol) = -87.90
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OOC(O)[Pt](246), CH2O2X(42); CXHO(13), CH2O2X(42); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CXHO(13)+OOC(O)[Pt](246)<=>CH2O2X(42)+CH2O2X(42) 3.200000e+21 0.000 0.000
999. HOCXO(14) + OC(O)[Pt](51) CH2O2X(42) + CH2O2X(42) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.6+15.0+15.7
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(80.9672,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -8.83
S298 (cal/mol*K) = 11.57
G298 (kcal/mol) = -12.28
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC(O)[Pt](51), CH2O2X(42); HOCXO(14), CH2O2X(42); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta_double_vdW HOCXO(14)+OC(O)[Pt](51)<=>CH2O2X(42)+CH2O2X(42) 6.400000e+21 0.000 19.352
1000. CH2O2X(42) + CH2O2X(42) HX(4) + C2H3O4X(247) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+8.9+10.8+11.7
SurfaceArrhenius(A=(1.03694e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.55
S298 (cal/mol*K) = -11.95
G298 (kcal/mol) = 19.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2H3O4X(247); CH2O2X(42), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(42)+CH2O2X(42)<=>HX(4)+C2H3O4X(247) 1.036937e+14 1.249 22.128
1001. CH2O2X(42) + CH2O2X(42) HX(4) + C2H3O4X(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+8.6+10.5+11.5
SurfaceArrhenius(A=(1.03694e+10,'m^2/(mol*s)'), n=1.24904, Ea=(99.7791,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 23.85
S298 (cal/mol*K) = -12.17
G298 (kcal/mol) = 27.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2H3O4X(249); CH2O2X(42), HX(4); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(42)+CH2O2X(42)<=>HX(4)+C2H3O4X(249) 1.036937e+14 1.249 23.848
1002. CH2O2X(42) + CH2O2X(42) HX(4) + C2H3O4X(248) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+8.9+10.8+11.7
SurfaceArrhenius(A=(1.03694e+10,'m^2/(mol*s)'), n=1.24904, Ea=(92.5853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.52
S298 (cal/mol*K) = -16.85
G298 (kcal/mol) = 22.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2H3O4X(248); CH2O2X(42), HX(4); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(42)+CH2O2X(42)<=>HX(4)+C2H3O4X(248) 1.036937e+14 1.249 22.128
1003. CH2O2X(42) + CH2O2X(42) HX(4) + C2H3O4X(250) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.3-2.1+3.4+6.2
SurfaceArrhenius(A=(1.03694e+10,'m^2/(mol*s)'), n=1.24904, Ea=(303.093,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 72.44
S298 (cal/mol*K) = -15.85
G298 (kcal/mol) = 77.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O2X(42), C2H3O4X(250); CH2O2X(42), HX(4); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O2X(42)+CH2O2X(42)<=>HX(4)+C2H3O4X(250) 1.036937e+14 1.249 72.441
1004. site(3) + CHO3(258) CHO3X(34) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +1.00+1.00+1.00+1.00
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -72.48
S298 (cal/mol*K) = -46.95
G298 (kcal/mol) = -58.49
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO3(258), CHO3X(34); site(3), CHO3X(34); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single site(3)+CHO3(258)<=>CHO3X(34) 1.700e+00 0.000 0.000 STICK
1005. CHO3X(34) CHO3X(35) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.6-8.6-1.6+1.9
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(401.578,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 95.98
S298 (cal/mol*K) = 15.06
G298 (kcal/mol) = 91.49
! Template reaction: Surface_Migration ! Flux pairs: CHO3X(34), CHO3X(35); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration CHO3X(34)<=>CHO3X(35) 2.500000e+12 0.000 95.980
1006. CO2(1) + CHO3X(34) C2HO5X(259) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(132.7,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 31.72
S298 (cal/mol*K) = -13.20
G298 (kcal/mol) = 35.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2HO5X(259); CHO3X(34), C2HO5X(259); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(1)+CHO3X(34)<=>C2HO5X(259) 1.000e-01 0.000 31.716 STICK
1007. CO2(1) + CHO3X(34) C2HO5X(260) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(259.261,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 256.8 to 259.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.37
S298 (cal/mol*K) = -19.94
G298 (kcal/mol) = 67.31
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(1), C2HO5X(260); CHO3X(34), C2HO5X(260); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 256.8 to 259.3 kJ/mol to match endothermicity of reaction. CO2(1)+CHO3X(34)<=>C2HO5X(260) 1.000e-01 0.000 61.965 STICK
1008. site(3) + site(3) + CH2O3(63) HX(4) + CHO3X(34) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -21.01
S298 (cal/mol*K) = -44.49
G298 (kcal/mol) = -7.76
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(63), CHO3X(34); site(3), HX(4); site(3), HX(4); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+CH2O3(63)<=>HX(4)+CHO3X(34) 1.500e-02 0.000 1.195 STICK
1009. site(3) + CH2O3X(65) HX(4) + CHO3X(34) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+8.7+11.0+12.2
SurfaceArrhenius(A=(4.879e+15,'m^2/(mol*s)'), n=0, Ea=(134.115,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -20.01
S298 (cal/mol*K) = -11.35
G298 (kcal/mol) = -16.63
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH2O3X(65), HX(4); CH2O3X(65), CHO3X(34); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+CH2O3X(65)<=>HX(4)+CHO3X(34) 4.879000e+19 0.000 32.054
1010. HX(4) + CH2O3X(65) [H][H].[Pt](15) + CHO3X(34) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -17.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.24
S298 (cal/mol*K) = 9.98
G298 (kcal/mol) = -11.22
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); HX(4), [H][H].[Pt](15); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.2 to 0.0 kJ/mol. HX(4)+CH2O3X(65)<=>[H][H].[Pt](15)+CHO3X(34) 2.000000e+17 0.000 0.000
1011. OX(6) + C2HO3X(57) OCX(8) + CHO3X(34) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.10
S298 (cal/mol*K) = -12.84
G298 (kcal/mol) = -29.27
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(34); C2HO3X(57), OCX(8); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2HO3X(57)<=>OCX(8)+CHO3X(34) 3.298000e+21 0.000 0.000
1012. OX(6) + C2HO3X(58) OCX(8) + CHO3X(34) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -75.59
S298 (cal/mol*K) = 12.07
G298 (kcal/mol) = -79.18
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2HO3X(58), CHO3X(34); OX(6), OCX(8); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2HO3X(58)<=>OCX(8)+CHO3X(34) 3.200000e+21 0.000 0.000
1013. site(3) + C2HO4X(56) OCX(8) + CHO3X(34) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -57.23
S298 (cal/mol*K) = -22.93
G298 (kcal/mol) = -50.40
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO4X(56), CHO3X(34); C2HO4X(56), OCX(8); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2HO4X(56)<=>OCX(8)+CHO3X(34) 1.460000e+24 -0.213 12.978
1014. OCX(8) + CHO3X(34) site(3) + C2HO4X(261) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(218.057,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = -4.31
S298 (cal/mol*K) = 16.46
G298 (kcal/mol) = -9.22
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHO3X(34), C2HO4X(261); OCX(8), C2HO4X(261); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OCX(8)+CHO3X(34)<=>site(3)+C2HO4X(261) 3.799000e+21 0.000 52.117
1015. OO[Pt](39) + CO2X(11) OX(6) + CHO3X(34) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -71.83
S298 (cal/mol*K) = -20.94
G298 (kcal/mol) = -65.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2X(11), CHO3X(34); OO[Pt](39), OX(6); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW OO[Pt](39)+CO2X(11)<=>OX(6)+CHO3X(34) 3.628000e+20 0.000 9.685
1016. site(3) + CHO4X(262) OX(6) + CHO3X(34) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -90.69
S298 (cal/mol*K) = -14.42
G298 (kcal/mol) = -86.39
! Template reaction: Surface_Dissociation ! Flux pairs: CHO4X(262), CHO3X(34); CHO4X(262), OX(6); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+CHO4X(262)<=>OX(6)+CHO3X(34) 1.178581e+22 0.000 42.547
1017. CO2X(11) + CHO3X(34) site(3) + C2HO5X(259) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+9.5+12.5+14.0
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(168.895,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 40.37
S298 (cal/mol*K) = 13.52
G298 (kcal/mol) = 36.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO3X(34), C2HO5X(259); CO2X(11), C2HO5X(259); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+CHO3X(34)<=>site(3)+C2HO5X(259) 2.325841e+22 0.000 40.367
1018. CO2X(11) + CHO3X(34) site(3) + C2HO5X(260) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1+4.1+9.1+11.6
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(292.976,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 70.02
S298 (cal/mol*K) = 6.78
G298 (kcal/mol) = 68.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO3X(34), C2HO5X(260); CO2X(11), C2HO5X(260); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2X(11)+CHO3X(34)<=>site(3)+C2HO5X(260) 6.250000e+24 -0.475 70.023
1019. CO2X(11) + CHO3X(34) OX(6) + C2HO4X(55) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+7.3+10.4+11.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(178.08,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 42.56
S298 (cal/mol*K) = 7.92
G298 (kcal/mol) = 40.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CHO3X(34), C2HO4X(55); CO2X(11), OX(6); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+CHO3X(34)<=>OX(6)+C2HO4X(55) 3.628000e+20 0.000 42.562
1020. CO2X(11) + CHO3X(34) OX(6) + C2HO4X(56) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+6.7+10.0+11.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(189.562,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 45.31
S298 (cal/mol*K) = 11.21
G298 (kcal/mol) = 41.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CHO3X(34), C2HO4X(56); CO2X(11), OX(6); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+CHO3X(34)<=>OX(6)+C2HO4X(56) 3.628000e+20 0.000 45.306
1021. OX(6) + C2H2O3X(60) CXHO(13) + CHO3X(34) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -55.70
S298 (cal/mol*K) = -3.30
G298 (kcal/mol) = -54.72
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2O3X(60), CHO3X(34); OX(6), CXHO(13); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2O3X(60)<=>CXHO(13)+CHO3X(34) 3.200000e+21 0.000 0.000
1022. OX(6) + C2H2O3X(62) CXHO(13) + CHO3X(34) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -32.57
S298 (cal/mol*K) = -20.14
G298 (kcal/mol) = -26.57
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O3X(62), CHO3X(34); OX(6), CXHO(13); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O3X(62)<=>CXHO(13)+CHO3X(34) 1.405000e+24 -0.101 22.156
1023. OCX(8) + CH2O3X(65) CXHO(13) + CHO3X(34) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.10
S298 (cal/mol*K) = -4.79
G298 (kcal/mol) = -1.67
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); OCX(8), CXHO(13); ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(8)+CH2O3X(65)<=>CXHO(13)+CHO3X(34) 2.073936e+17 0.937 29.088
1024. site(3) + site(3) + C2H2O4(82) CXHO(13) + CHO3X(34) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -42.51
S298 (cal/mol*K) = -49.10
G298 (kcal/mol) = -27.88
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(82), CHO3X(34); site(3), CXHO(13); site(3), CXHO(13); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H2O4(82)<=>CXHO(13)+CHO3X(34) 7.500e-03 0.000 1.195 STICK
1025. CXHO(13) + CHO3X(34) site(3) + C2H2O4X(263) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.2-3.2+3.5+6.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(383.85,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 91.74
S298 (cal/mol*K) = 3.75
G298 (kcal/mol) = 90.63
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHO3X(34), C2H2O4X(263); CXHO(13), C2H2O4X(263); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CXHO(13)+CHO3X(34)<=>site(3)+C2H2O4X(263) 7.620000e+20 0.000 91.742
1026. site(3) + C2H2O4X(84) CXHO(13) + CHO3X(34) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -41.51
S298 (cal/mol*K) = -15.96
G298 (kcal/mol) = -36.75
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O4X(84), CHO3X(34); C2H2O4X(84), CXHO(13); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H2O4X(84)<=>CXHO(13)+CHO3X(34) 3.562000e+21 0.000 37.589
1027. HOX(10) + CHO3X(34) OO.[Pt](44) + CO2X(11) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.8+3.4+8.1+10.4
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(270.689,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 57.85
S298 (cal/mol*K) = 25.25
G298 (kcal/mol) = 50.33
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(34), CO2X(11); HOX(10), OO.[Pt](44); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;OH] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(10)+CHO3X(34)<=>OO.[Pt](44)+CO2X(11) 3.200000e+21 0.000 64.696
1028. OX(6) + CH2O3X(65) HOX(10) + CHO3X(34) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+8.9+11.1+12.2
SurfaceArrhenius(A=(4.04824e+11,'m^2/(mol*s)'), n=1.08881, Ea=(114.776,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.85
S298 (cal/mol*K) = -6.93
G298 (kcal/mol) = -4.79
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); OX(6), HOX(10); ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+CH2O3X(65)<=>HOX(10)+CHO3X(34) 4.048239e+15 1.089 27.432 DUPLICATE
1029. OX(6) + CH2O3X(65) HOX(10) + CHO3X(34) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.85
S298 (cal/mol*K) = -6.93
G298 (kcal/mol) = -4.79
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); OX(6), HOX(10); ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+CH2O3X(65)<=>HOX(10)+CHO3X(34) 8.140000e+24 -0.274 52.199 DUPLICATE
1030. site(3) + site(3) + CH2O4(264) HOX(10) + CHO3X(34) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -81.18
S298 (cal/mol*K) = -45.11
G298 (kcal/mol) = -67.74
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O4(264), CHO3X(34); site(3), HOX(10); site(3), HOX(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+CH2O4(264)<=>HOX(10)+CHO3X(34) 1.500e-02 0.000 1.195 STICK
1031. site(3) + CH2O4X(265) HOX(10) + CHO3X(34) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -80.18
S298 (cal/mol*K) = -11.97
G298 (kcal/mol) = -76.62
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH2O4X(265), CHO3X(34); CH2O4X(265), HOX(10); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+CH2O4X(265)<=>HOX(10)+CHO3X(34) 3.562000e+21 0.000 37.589
1032. HOX(10) + CH2O3X(65) O.[Pt](37) + CHO3X(34) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -60.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -28.90
S298 (cal/mol*K) = 1.46
G298 (kcal/mol) = -29.33
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); HOX(10), O.[Pt](37); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -60.5 to 0.0 kJ/mol. HOX(10)+CH2O3X(65)<=>O.[Pt](37)+CHO3X(34) 2.000000e+17 0.000 0.000
1033. HX(4) + CH2O4X(265) O.[Pt](37) + CHO3X(34) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -186.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -89.07
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -89.32
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O4X(265), CHO3X(34); HX(4), O.[Pt](37); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -186.3 to 0.0 kJ/mol. HX(4)+CH2O4X(265)<=>O.[Pt](37)+CHO3X(34) 1.000000e+17 0.000 0.000
1034. OX(6) + C2H2O3X(66) OC#[Pt](18) + CHO3X(34) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -54.47
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -50.90
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(34); C2H2O3X(66), OC#[Pt](18); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O3X(66)<=>OC#[Pt](18)+CHO3X(34) 3.298000e+21 0.000 0.000
1035. CX(9) + CH2O4X(265) OC#[Pt](18) + CHO3X(34) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -108.47
S298 (cal/mol*K) = -12.30
G298 (kcal/mol) = -104.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O4X(265), CHO3X(34); CX(9), OC#[Pt](18); ! Estimated using template [O-R;*C] for rate rule [O-O;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(9)+CH2O4X(265)<=>OC#[Pt](18)+CHO3X(34) 1.036968e+17 0.937 29.088
1036. CO2X(11) + CH2O2X(46) OC#[Pt](18) + CHO3X(34) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+14.7+15.4+15.8
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -38.43
S298 (cal/mol*K) = -14.70
G298 (kcal/mol) = -34.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O2X(46), CHO3X(34); CO2X(11), OC#[Pt](18); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+CH2O2X(46)<=>OC#[Pt](18)+CHO3X(34) 7.256000e+20 0.000 9.685
1037. site(3) + C2H2O4X(69) OC#[Pt](18) + CHO3X(34) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -46.96
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -44.69
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O4X(69), CHO3X(34); C2H2O4X(69), OC#[Pt](18); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H2O4X(69)<=>OC#[Pt](18)+CHO3X(34) 1.460000e+24 -0.213 12.978
1038. CHO3X(34) + CH2OX(26) OX(6) + C2H3O3X(67) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -14.24
S298 (cal/mol*K) = 7.58
G298 (kcal/mol) = -16.50
! Template reaction: Surface_Abstraction ! Flux pairs: CHO3X(34), OX(6); CH2OX(26), C2H3O3X(67); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHO3X(34)+CH2OX(26)<=>OX(6)+C2H3O3X(67) 1.390000e+21 0.101 4.541
1039. CHX(12) + CH2O4X(265) CHO3X(34) + CH2OX(26) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-O;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -80.41
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -77.72
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O4X(265), CHO3X(34); CHX(12), CH2OX(26); ! Estimated using template [O-R;*C] for rate rule [O-O;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(12)+CH2O4X(265)<=>CHO3X(34)+CH2OX(26) 1.036968e+17 0.937 29.088
1040. OC#[Pt](18) + CH2O3X(65) CHO3X(34) + CH2OX(26) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.58
S298 (cal/mol*K) = -8.31
G298 (kcal/mol) = -5.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); OC#[Pt](18), CH2OX(26); ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OC#[Pt](18)+CH2O3X(65)<=>CHO3X(34)+CH2OX(26) 2.073936e+17 0.937 29.088
1041. CO2X(11) + OC(O)[Pt](51) CHO3X(34) + CH2OX(26) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+14.7+15.4+15.8
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.95
S298 (cal/mol*K) = -25.94
G298 (kcal/mol) = -4.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: OC(O)[Pt](51), CHO3X(34); CO2X(11), CH2OX(26); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+OC(O)[Pt](51)<=>CHO3X(34)+CH2OX(26) 7.256000e+20 0.000 9.685
1042. site(3) + C2H3O4X(248) CHO3X(34) + CH2OX(26) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.48
S298 (cal/mol*K) = -18.86
G298 (kcal/mol) = -14.86
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O4X(248), CHO3X(34); C2H3O4X(248), CH2OX(26); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H3O4X(248)<=>CHO3X(34)+CH2OX(26) 1.460000e+24 -0.213 12.978
1043. OX(6) + C2H2O4X(69) HOCXO(14) + CHO3X(34) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -52.71
S298 (cal/mol*K) = 2.50
G298 (kcal/mol) = -53.45
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2O4X(69), CHO3X(34); OX(6), HOCXO(14); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C2H2O4X(69)<=>HOCXO(14)+CHO3X(34) 3.200000e+21 0.000 0.000
1044. HOCXO(14) + CHO3X(34) CO2X(11) + CH2O3X(65) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+9.0+11.8+13.2
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(163.469,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 20.16
S298 (cal/mol*K) = 13.15
G298 (kcal/mol) = 16.25
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(34), CH2O3X(65); HOCXO(14), CO2X(11); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW HOCXO(14)+CHO3X(34)<=>CO2X(11)+CH2O3X(65) 3.200000e+21 0.000 39.070 DUPLICATE
1045. HOCXO(14) + CHO3X(34) CO2X(11) + CH2O3X(65) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+9.0+11.8+13.2
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(163.469,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 20.16
S298 (cal/mol*K) = 13.15
G298 (kcal/mol) = 16.25
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(34), CH2O3X(65); HOCXO(14), CO2X(11); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW HOCXO(14)+CHO3X(34)<=>CO2X(11)+CH2O3X(65) 3.200000e+21 0.000 39.070 DUPLICATE
1046. OX(6) + C2H2O4X(70) HOCXO(14) + CHO3X(34) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -42.34
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -40.67
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O4X(70), CHO3X(34); OX(6), HOCXO(14); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O4X(70)<=>HOCXO(14)+CHO3X(34) 2.810000e+24 -0.101 22.156
1047. OCX(8) + CH2O4X(265) HOCXO(14) + CHO3X(34) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = -6.46
G298 (kcal/mol) = -79.64
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O4X(265), CHO3X(34); OCX(8), HOCXO(14); ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OCX(8)+CH2O4X(265)<=>HOCXO(14)+CHO3X(34) 1.036968e+17 0.937 29.088
1048. site(3) + site(3) + C2H2O5(266) HOCXO(14) + CHO3X(34) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -45.59
S298 (cal/mol*K) = -46.75
G298 (kcal/mol) = -31.66
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O5(266), CHO3X(34); site(3), HOCXO(14); site(3), HOCXO(14); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H2O5(266)<=>HOCXO(14)+CHO3X(34) 1.500e-02 0.000 1.195 STICK
1049. HOCXO(14) + CHO3X(34) site(3) + C2H2O5X(267) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.3-6.2+1.5+5.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(441.758,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 105.58
S298 (cal/mol*K) = 0.89
G298 (kcal/mol) = 105.32
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHO3X(34), C2H2O5X(267); HOCXO(14), C2H2O5X(267); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HOCXO(14)+CHO3X(34)<=>site(3)+C2H2O5X(267) 7.620000e+20 0.000 105.583
1050. site(3) + C2H2O5X(268) HOCXO(14) + CHO3X(34) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -44.59
S298 (cal/mol*K) = -13.61
G298 (kcal/mol) = -40.54
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O5X(268), CHO3X(34); C2H2O5X(268), HOCXO(14); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW site(3)+C2H2O5X(268)<=>HOCXO(14)+CHO3X(34) 7.124000e+21 0.000 37.589
1051. CHO2X(17) + CHO3X(34) CO2X(11) + CH2O3X(65) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+8.1+11.2+12.8
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(180.084,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 26.00
S298 (cal/mol*K) = 24.32
G298 (kcal/mol) = 18.76
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(34), CH2O3X(65); CHO2X(17), CO2X(11); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(17)+CHO3X(34)<=>CO2X(11)+CH2O3X(65) 3.200000e+21 0.000 43.041
1052. CHO2X(17) + CHO3X(34) CO2X(11) + CH2O3X(80) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.6-5.0+2.5+6.2
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(431.616,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 103.16
S298 (cal/mol*K) = 27.62
G298 (kcal/mol) = 94.93
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(34), CH2O3X(80); CHO2X(17), CO2X(11); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO2X(17)+CHO3X(34)<=>CO2X(11)+CH2O3X(80) 3.200000e+21 0.000 103.159
1053. OX(6) + C2H2O4X(84) CHO2X(17) + CHO3X(34) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+8.9+11.1+12.2
SurfaceArrhenius(A=(4.04824e+11,'m^2/(mol*s)'), n=1.08881, Ea=(114.776,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.49
S298 (cal/mol*K) = -23.77
G298 (kcal/mol) = -45.40
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O4X(84), CHO3X(34); OX(6), CHO2X(17); ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O4X(84)<=>CHO2X(17)+CHO3X(34) 4.048239e+15 1.089 27.432
1054. site(3) + site(3) + C2H2O5(269) CHO2X(17) + CHO3X(34) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -78.20
S298 (cal/mol*K) = -52.49
G298 (kcal/mol) = -62.56
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O5(269), CHO3X(34); site(3), CHO2X(17); site(3), CHO2X(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H2O5(269)<=>CHO2X(17)+CHO3X(34) 1.500e-02 0.000 1.195 STICK
1055. site(3) + C2H2O5X(270) CHO2X(17) + CHO3X(34) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -77.20
S298 (cal/mol*K) = -19.35
G298 (kcal/mol) = -71.44
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O5X(270), CHO3X(34); C2H2O5X(270), CHO2X(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H2O5X(270)<=>CHO2X(17)+CHO3X(34) 3.562000e+21 0.000 37.589
1056. CHO3X(34) + OC[Pt](47) CH2OX(27) + CH2O3X(65) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+6.1+9.9+11.8
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(218.581,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 39.53
S298 (cal/mol*K) = 28.71
G298 (kcal/mol) = 30.98
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(34), CH2O3X(65); OC[Pt](47), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(34)+OC[Pt](47)<=>CH2OX(27)+CH2O3X(65) 3.200000e+21 0.000 52.242
1057. CHO3X(34) + OC[Pt](47) CO2X(11) + OCO.[Pt](101) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+7.8+11.1+12.7
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(185.287,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 27.83
S298 (cal/mol*K) = 45.82
G298 (kcal/mol) = 14.18
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(34), OCO.[Pt](101); OC[Pt](47), CO2X(11); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(34)+OC[Pt](47)<=>CO2X(11)+OCO.[Pt](101) 3.200000e+21 0.000 44.285
1058. OX(6) + C2H4O3X(106) CHO3X(34) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -23.63
S298 (cal/mol*K) = -17.48
G298 (kcal/mol) = -18.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O3X(106), CHO3X(34); OX(6), OC[Pt](47); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O3X(106)<=>CHO3X(34)+OC[Pt](47) 1.405000e+24 -0.101 22.156
1059. CH2X(91) + CH2O4X(265) CHO3X(34) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -104.38
S298 (cal/mol*K) = -9.04
G298 (kcal/mol) = -101.68
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O4X(265), CHO3X(34); CH2X(91), OC[Pt](47); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(91)+CH2O4X(265)<=>CHO3X(34)+OC[Pt](47) 1.036968e+17 0.937 29.088
1060. CH2OX(26) + CH2O3X(65) CHO3X(34) + OC[Pt](47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.48
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -31.48
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); CH2OX(26), OC[Pt](47); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(26)+CH2O3X(65)<=>CHO3X(34)+OC[Pt](47) 2.073936e+17 0.937 29.088
1061. site(3) + site(3) + C2H4O4(271) CHO3X(34) + OC[Pt](47) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -38.76
S298 (cal/mol*K) = -45.66
G298 (kcal/mol) = -25.16
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O4(271), CHO3X(34); site(3), OC[Pt](47); site(3), OC[Pt](47); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O4(271)<=>CHO3X(34)+OC[Pt](47) 7.500e-03 0.000 1.195 STICK
1062. site(3) + C2H4O4X(272) CHO3X(34) + OC[Pt](47) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.36
S298 (cal/mol*K) = -38.74
G298 (kcal/mol) = -24.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O4X(272), CHO3X(34); C2H4O4X(272), OC[Pt](47); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4O4X(272)<=>CHO3X(34)+OC[Pt](47) 3.562000e+21 0.000 37.589
1063. OX(6) + C2H2O2X(112) CHX(12) + CHO3X(34) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.71
S298 (cal/mol*K) = -10.23
G298 (kcal/mol) = -16.66
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(34); C2H2O2X(112), CHX(12); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C2H2O2X(112)<=>CHX(12)+CHO3X(34) 3.298000e+21 0.000 0.000
1064. CX(9) + CH2O3X(65) CHX(12) + CHO3X(34) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*$C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -35.64
S298 (cal/mol*K) = -11.59
G298 (kcal/mol) = -32.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); CX(9), CHX(12); ! Estimated using template [O-R;*C] for rate rule [O-R;*$C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(9)+CH2O3X(65)<=>CHX(12)+CHO3X(34) 2.073936e+17 0.937 29.088
1065. site(3) + C2H2O3X(60) CHX(12) + CHO3X(34) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -55.58
S298 (cal/mol*K) = -14.38
G298 (kcal/mol) = -51.30
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O3X(60), CHO3X(34); C2H2O3X(60), CHX(12); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H2O3X(60)<=>CHX(12)+CHO3X(34) 1.460000e+24 -0.213 12.978
1066. CHO3X(34) + CH2X(91) OX(6) + C2H3O2X(120) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 1.27
S298 (cal/mol*K) = 15.23
G298 (kcal/mol) = -3.27
! Template reaction: Surface_Abstraction ! Flux pairs: CHO3X(34), OX(6); CH2X(91), C2H3O2X(120); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHO3X(34)+CH2X(91)<=>OX(6)+C2H3O2X(120) 1.390000e+21 0.101 4.541
1067. CHX(12) + CH2O3X(65) CHO3X(34) + CH2X(91) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#CH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.51
S298 (cal/mol*K) = -10.02
G298 (kcal/mol) = -7.53
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); CHX(12), CH2X(91); ! Estimated using template [O-R;*C] for rate rule [O-R;*#CH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(12)+CH2O3X(65)<=>CHO3X(34)+CH2X(91) 2.073936e+17 0.937 29.088
1068. site(3) + C2H3O3X(208) CHO3X(34) + CH2X(91) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.01
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = 3.23
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3O3X(208), CHO3X(34); C2H3O3X(208), CH2X(91); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2H3O3X(208)<=>CHO3X(34)+CH2X(91) 1.460000e+24 -0.213 12.978
1069. OX(6) + C3H3O3X(132) CHO3X(34) + C2H2OX(111) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.67
S298 (cal/mol*K) = -9.25
G298 (kcal/mol) = -27.91
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(34); C3H3O3X(132), C2H2OX(111); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C3H3O3X(132)<=>CHO3X(34)+C2H2OX(111) 3.298000e+21 0.000 0.000
1070. CHX(12) + C2H2O4X(84) CHO3X(34) + C2H2OX(111) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-C=R;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -42.92
S298 (cal/mol*K) = -15.09
G298 (kcal/mol) = -38.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O4X(84), C2H2OX(111); CHX(12), CHO3X(34); ! Estimated using template [O-R;*C] for rate rule [O-C=R;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(12)+C2H2O4X(84)<=>CHO3X(34)+C2H2OX(111) 1.036968e+17 0.937 29.088
1071. CH2O3X(65) + C2HOX(125) CHO3X(34) + C2H2OX(111) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.10
S298 (cal/mol*K) = -13.66
G298 (kcal/mol) = -23.03
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HOX(125), C2H2OX(111); CH2O3X(65), CHO3X(34); ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O3X(65)+C2HOX(125)<=>CHO3X(34)+C2H2OX(111) 2.073936e+17 0.937 29.088
1072. CO2X(11) + C2H3O2X(50) CHO3X(34) + C2H2OX(111) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = -13.48
G298 (kcal/mol) = 2.24
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3O2X(50), C2H2OX(111); CO2X(11), CHO3X(34); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+C2H3O2X(50)<=>CHO3X(34)+C2H2OX(111) 3.628000e+20 0.000 9.685
1073. site(3) + C3H3O4X(273) CHO3X(34) + C2H2OX(111) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -9.27
S298 (cal/mol*K) = -3.57
G298 (kcal/mol) = -8.20
! Template reaction: Surface_Dissociation ! Flux pairs: C3H3O4X(273), CHO3X(34); C3H3O4X(273), C2H2OX(111); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H3O4X(273)<=>CHO3X(34)+C2H2OX(111) 1.460000e+24 -0.213 12.978
1074. OX(6) + C3H2O3X(141) CHO3X(34) + C2HOX(125) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.29
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -31.20
! Template reaction: Surface_Abstraction ! Flux pairs: OX(6), CHO3X(34); C3H2O3X(141), C2HOX(125); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction OX(6)+C3H2O3X(141)<=>CHO3X(34)+C2HOX(125) 3.298000e+21 0.000 0.000
1075. CX(9) + C2H2O4X(84) CHO3X(34) + C2HOX(125) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+8.6+10.8+11.9
SurfaceArrhenius(A=(2.02412e+11,'m^2/(mol*s)'), n=1.08881, Ea=(114.776,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*$C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.46
S298 (cal/mol*K) = -13.03
G298 (kcal/mol) = -47.58
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O4X(84), C2HOX(125); CX(9), CHO3X(34); ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*$C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CX(9)+C2H2O4X(84)<=>CHO3X(34)+C2HOX(125) 2.024120e+15 1.089 27.432
1076. CO2X(11) + C2H2O2X(45) CHO3X(34) + C2HOX(125) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -43.95
S298 (cal/mol*K) = -22.07
G298 (kcal/mol) = -37.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2O2X(45), C2HOX(125); CO2X(11), CHO3X(34); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(11)+C2H2O2X(45)<=>CHO3X(34)+C2HOX(125) 3.628000e+20 0.000 9.685
1077. site(3) + C3H2O4X(274) CHO3X(34) + C2HOX(125) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -43.84
S298 (cal/mol*K) = -10.02
G298 (kcal/mol) = -40.86
! Template reaction: Surface_Dissociation ! Flux pairs: C3H2O4X(274), CHO3X(34); C3H2O4X(274), C2HOX(125); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C3H2O4X(274)<=>CHO3X(34)+C2HOX(125) 1.460000e+24 -0.213 12.978
1078. CX(9) + CHO3X(34) OX(6) + C2HO2X(144) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -15.70
S298 (cal/mol*K) = 11.56
G298 (kcal/mol) = -19.15
! Template reaction: Surface_Abstraction ! Flux pairs: CHO3X(34), OX(6); CX(9), C2HO2X(144); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(9)+CHO3X(34)<=>OX(6)+C2HO2X(144) 2.430000e+21 -0.312 28.418
1079. site(3) + C2HO3X(58) CX(9) + CHO3X(34) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -42.94
S298 (cal/mol*K) = 7.79
G298 (kcal/mol) = -45.26
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO3X(58), CHO3X(34); C2HO3X(58), CX(9); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(3)+C2HO3X(58)<=>CX(9)+CHO3X(34) 1.460000e+24 -0.213 12.978
1080. CHO3X(34) + C[Pt](114) CO2X(11) + CO.[Pt](93) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+11.0+13.2+14.2
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(124.812,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 6.58
S298 (cal/mol*K) = 20.33
G298 (kcal/mol) = 0.52
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(34), CO2X(11); C[Pt](114), CO.[Pt](93); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(34)+C[Pt](114)<=>CO2X(11)+CO.[Pt](93) 3.200000e+21 0.000 29.831
1081. OX(6) + C2H4O2X(160) CHO3X(34) + C[Pt](114) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.56
S298 (cal/mol*K) = -32.42
G298 (kcal/mol) = 1.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O2X(160), CHO3X(34); OX(6), C[Pt](114); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O2X(160)<=>CHO3X(34)+C[Pt](114) 1.405000e+24 -0.101 22.156
1082. CH2X(91) + CH2O3X(65) CHO3X(34) + C[Pt](114) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.85
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -26.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); CH2X(91), C[Pt](114); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(91)+CH2O3X(65)<=>CHO3X(34)+C[Pt](114) 2.073936e+17 0.937 29.088
1083. site(3) + site(3) + C2H4O3(226) CHO3X(34) + C[Pt](114) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -26.86
S298 (cal/mol*K) = -42.26
G298 (kcal/mol) = -14.27
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(226), CHO3X(34); site(3), C[Pt](114); site(3), C[Pt](114); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O3(226)<=>CHO3X(34)+C[Pt](114) 7.500e-03 0.000 1.195 STICK
1084. site(3) + C2H4O3X(228) CHO3X(34) + C[Pt](114) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -15.77
S298 (cal/mol*K) = -13.43
G298 (kcal/mol) = -11.77
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O3X(228), CHO3X(34); C2H4O3X(228), C[Pt](114); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4O3X(228)<=>CHO3X(34)+C[Pt](114) 3.562000e+21 0.000 37.589
1085. CH2O3X(65) + C[Pt](114) CHO3X(34) + C.[Pt](150) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -54.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -25.92
S298 (cal/mol*K) = 11.38
G298 (kcal/mol) = -29.31
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); C[Pt](114), C.[Pt](150); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -54.2 to 0.0 kJ/mol. CH2O3X(65)+C[Pt](114)<=>CHO3X(34)+C.[Pt](150) 2.000000e+17 0.000 0.000
1086. HX(4) + C2H4O3X(228) CHO3X(34) + C.[Pt](150) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -45.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.68
S298 (cal/mol*K) = 9.29
G298 (kcal/mol) = -24.45
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4O3X(228), CHO3X(34); HX(4), C.[Pt](150); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -45.4 to 0.0 kJ/mol. HX(4)+C2H4O3X(228)<=>CHO3X(34)+C.[Pt](150) 1.000000e+17 0.000 0.000
1087. OX(6) + C3H4O3X(186) CHO3X(34) + C2H3OX(151) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -63.07
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = -62.92
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H4O3X(186), C2H3OX(151); OX(6), CHO3X(34); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(6)+C3H4O3X(186)<=>CHO3X(34)+C2H3OX(151) 3.200000e+21 0.000 0.000
1088. CHO3X(34) + C2H3OX(151) CH2O3X(65) + C2H2OX(116) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+7.1+10.7+12.5
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(208.74,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 36.08
S298 (cal/mol*K) = 11.30
G298 (kcal/mol) = 32.71
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H2OX(116); CHO3X(34), CH2O3X(65); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(34)+C2H3OX(151)<=>CH2O3X(65)+C2H2OX(116) 9.600000e+21 0.000 49.890
1089. CHO3X(34) + C2H3OX(151) CO2X(11) + C2H4O2X(160) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.0+13.4
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(157.438,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 18.04
S298 (cal/mol*K) = 40.71
G298 (kcal/mol) = 5.91
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(151), C2H4O2X(160); CHO3X(34), CO2X(11); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(34)+C2H3OX(151)<=>CO2X(11)+C2H4O2X(160) 3.200000e+21 0.000 37.629
1090. OX(6) + C3H4O3X(187) CHO3X(34) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -44.22
S298 (cal/mol*K) = -32.92
G298 (kcal/mol) = -34.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3H4O3X(187), C2H3OX(151); OX(6), CHO3X(34); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C3H4O3X(187)<=>CHO3X(34)+C2H3OX(151) 1.405000e+24 -0.101 22.156
1091. OCX(8) + C2H4O3X(228) CHO3X(34) + C2H3OX(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -13.33
S298 (cal/mol*K) = -10.01
G298 (kcal/mol) = -10.35
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O3X(228), C2H3OX(151); OCX(8), CHO3X(34); ! Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OCX(8)+C2H4O3X(228)<=>CHO3X(34)+C2H3OX(151) 1.036968e+17 0.937 29.088
1092. site(3) + site(3) + C3H4O4(275) CHO3X(34) + C2H3OX(151) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.01+0.01
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -45.33
S298 (cal/mol*K) = -48.42
G298 (kcal/mol) = -30.91
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H4O4(275), C2H3OX(151); site(3), CHO3X(34); site(3), CHO3X(34); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C3H4O4(275)<=>CHO3X(34)+C2H3OX(151) 7.500e-03 0.000 1.195 STICK
1093. CHO3X(34) + C2H3OX(151) site(3) + C3H4O4X(276) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-4.8+2.4+6.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(414.692,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 99.11
S298 (cal/mol*K) = 0.95
G298 (kcal/mol) = 98.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHO3X(34), C3H4O4X(276); C2H3OX(151), C3H4O4X(276); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CHO3X(34)+C2H3OX(151)<=>site(3)+C3H4O4X(276) 7.620000e+20 0.000 99.114
1094. site(3) + C3H4O4X(277) CHO3X(34) + C2H3OX(151) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -42.93
S298 (cal/mol*K) = -41.50
G298 (kcal/mol) = -30.57
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C3H4O4X(277), CHO3X(34); C3H4O4X(277), C2H3OX(151); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C3H4O4X(277)<=>CHO3X(34)+C2H3OX(151) 3.562000e+21 0.000 37.589
1095. CXHO(13) + CH2O3X(65) CHO3X(34) + CH2OX(27) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -4.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.91
S298 (cal/mol*K) = 3.59
G298 (kcal/mol) = -2.98
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); CXHO(13), CH2OX(27); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -4.0 to 0.0 kJ/mol. CXHO(13)+CH2O3X(65)<=>CHO3X(34)+CH2OX(27) 2.000000e+17 0.000 0.000
1096. HX(4) + C2H2O4X(84) CHO3X(34) + CH2OX(27) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -49.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.40
S298 (cal/mol*K) = -1.02
G298 (kcal/mol) = -23.10
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O4X(84), CHO3X(34); HX(4), CH2OX(27); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -49.0 to 0.0 kJ/mol. HX(4)+C2H2O4X(84)<=>CHO3X(34)+CH2OX(27) 1.000000e+17 0.000 0.000
1097. CHO3X(34) + CH2OX(27) site(3) + C2H3O4X(278) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.1+16.8+17.2
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(42.7722,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.22
S298 (cal/mol*K) = -4.37
G298 (kcal/mol) = 11.53
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO3X(34), C2H3O4X(278); CH2OX(27), C2H3O4X(278); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHO3X(34)+CH2OX(27)<=>site(3)+C2H3O4X(278) 2.176000e+22 0.000 10.223
1098. CHO3X(34) + CH2OX(27) site(3) + C2H3O4X(279) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+6.3+10.7+12.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(252.414,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 60.33
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = 61.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO3X(34), C2H3O4X(279); CH2OX(27), C2H3O4X(279); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHO3X(34)+CH2OX(27)<=>site(3)+C2H3O4X(279) 3.234000e+23 0.000 60.329
1099. CHO3X(34) + CH2OX(27) OX(6) + C2H3O3X(207) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+13.4+14.4+14.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(54.6747,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 13.07
S298 (cal/mol*K) = -10.01
G298 (kcal/mol) = 16.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CHO3X(34), C2H3O3X(207); CH2OX(27), OX(6); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHO3X(34)+CH2OX(27)<=>OX(6)+C2H3O3X(207) 1.814000e+20 0.000 13.068
1100. CHO3X(34) + CH2OX(27) OX(6) + C2H3O3X(208) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -8.48
S298 (cal/mol*K) = -13.84
G298 (kcal/mol) = -4.36
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CHO3X(34), C2H3O3X(208); CH2OX(27), OX(6); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHO3X(34)+CH2OX(27)<=>OX(6)+C2H3O3X(208) 1.814000e+20 0.000 9.685
1101. CHO3X(34) + CO[Pt](88) CH2OX(27) + CH2O3X(65) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+9.0+12.0+13.5
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(171.372,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 22.94
S298 (cal/mol*K) = 28.92
G298 (kcal/mol) = 14.32
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(34), CH2O3X(65); CO[Pt](88), CH2OX(27); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(34)+CO[Pt](88)<=>CH2OX(27)+CH2O3X(65) 9.600000e+21 0.000 40.959
1102. CHO3X(34) + CO[Pt](88) CO2X(11) + COO.[Pt](224) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3+1.1+6.6+9.3
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(313.942,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 73.05
S298 (cal/mol*K) = 49.81
G298 (kcal/mol) = 58.21
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(34), COO.[Pt](224); CO[Pt](88), CO2X(11); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(34)+CO[Pt](88)<=>CO2X(11)+COO.[Pt](224) 3.200000e+21 0.000 75.034
1103. OX(6) + C2H4O3X(228) CHO3X(34) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+8.6+10.8+11.9
SurfaceArrhenius(A=(2.02412e+11,'m^2/(mol*s)'), n=1.08881, Ea=(114.776,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.38
S298 (cal/mol*K) = -14.35
G298 (kcal/mol) = 1.90
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O3X(228), CHO3X(34); OX(6), CO[Pt](88); ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O3X(228)<=>CHO3X(34)+CO[Pt](88) 2.024120e+15 1.089 27.432 DUPLICATE
1104. OX(6) + C2H4O3X(228) CHO3X(34) + CO[Pt](88) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+8.6+10.8+11.9
SurfaceArrhenius(A=(2.02412e+11,'m^2/(mol*s)'), n=1.08881, Ea=(114.776,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.38
S298 (cal/mol*K) = -14.35
G298 (kcal/mol) = 1.90
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4O3X(228), CHO3X(34); OX(6), CO[Pt](88); ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(6)+C2H4O3X(228)<=>CHO3X(34)+CO[Pt](88) 2.024120e+15 1.089 27.432 DUPLICATE
1105. site(3) + site(3) + C2H4O4(280) CHO3X(34) + CO[Pt](88) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -66.34
S298 (cal/mol*K) = -46.57
G298 (kcal/mol) = -52.46
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O4(280), CHO3X(34); site(3), CO[Pt](88); site(3), CO[Pt](88); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H4O4(280)<=>CHO3X(34)+CO[Pt](88) 1.500e-02 0.000 1.195 STICK
1106. site(3) + C2H4O4X(281) CHO3X(34) + CO[Pt](88) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -63.94
S298 (cal/mol*K) = -39.65
G298 (kcal/mol) = -52.12
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4O4X(281), CHO3X(34); C2H4O4X(281), CO[Pt](88); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H4O4X(281)<=>CHO3X(34)+CO[Pt](88) 3.562000e+21 0.000 37.589
1107. HOX(10) + C2H2O4X(84) CHO3X(34) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -99.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -47.76
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -45.71
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O4X(84), CHO3X(34); HOX(10), CH2O2X(42); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -99.9 to 0.0 kJ/mol. HOX(10)+C2H2O4X(84)<=>CHO3X(34)+CH2O2X(42) 1.000000e+17 0.000 0.000
1108. CHO2X(17) + CH2O3X(65) CHO3X(34) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -4.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.13
S298 (cal/mol*K) = 9.94
G298 (kcal/mol) = -5.09
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); CHO2X(17), CH2O2X(42); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -4.5 to 0.0 kJ/mol. CHO2X(17)+CH2O3X(65)<=>CHO3X(34)+CH2O2X(42) 2.000000e+17 0.000 0.000
1109. CXHO(13) + CH2O4X(265) CHO3X(34) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -180.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -85.57
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O4X(265), CHO3X(34); CXHO(13), CH2O2X(42); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -180.8 to 0.0 kJ/mol. CXHO(13)+CH2O4X(265)<=>CHO3X(34)+CH2O2X(42) 1.000000e+17 0.000 0.000
1110. HOCXO(14) + CH2O3X(65) CHO3X(34) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -16.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.97
S298 (cal/mol*K) = -1.23
G298 (kcal/mol) = -7.60
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O3X(65), CHO3X(34); HOCXO(14), CH2O2X(42); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -16.7 to 0.0 kJ/mol. HOCXO(14)+CH2O3X(65)<=>CHO3X(34)+CH2O2X(42) 2.000000e+17 0.000 0.000
1111. HX(4) + C2H2O5X(268) CHO3X(34) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -68.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -32.55
S298 (cal/mol*K) = -3.49
G298 (kcal/mol) = -31.51
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O5X(268), CHO3X(34); HX(4), CH2O2X(42); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -68.1 to 0.0 kJ/mol. HX(4)+C2H2O5X(268)<=>CHO3X(34)+CH2O2X(42) 2.000000e+17 0.000 0.000
1112. HX(4) + C2H2O5X(270) CHO3X(34) + CH2O2X(42) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -124.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -59.32
S298 (cal/mol*K) = 1.94
G298 (kcal/mol) = -59.90
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H2O5X(270), CHO3X(34); HX(4), CH2O2X(42); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -124.1 to 0.0 kJ/mol. HX(4)+C2H2O5X(270)<=>CHO3X(34)+CH2O2X(42) 1.000000e+17 0.000 0.000
1113. CHO3X(34) + CH2O2X(42) site(3) + C2H3O5X(282) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+11.6+13.8+15.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(129.326,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 30.91
S298 (cal/mol*K) = 8.74
G298 (kcal/mol) = 28.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO3X(34), C2H3O5X(282); CH2O2X(42), C2H3O5X(282); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHO3X(34)+CH2O2X(42)<=>site(3)+C2H3O5X(282) 2.176000e+22 0.000 30.910
1114. CHO3X(34) + CH2O2X(42) site(3) + C2H3O5X(283) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2+2.1+7.9+10.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(332.64,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 79.50
S298 (cal/mol*K) = 5.06
G298 (kcal/mol) = 78.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHO3X(34), C2H3O5X(283); CH2O2X(42), C2H3O5X(283); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHO3X(34)+CH2O2X(42)<=>site(3)+C2H3O5X(283) 3.234000e+23 0.000 79.503
1115. CHO3X(34) + CH2O2X(42) OX(6) + C2H3O4X(247) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+10.9+12.7+13.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(103.194,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 24.66
S298 (cal/mol*K) = 6.56
G298 (kcal/mol) = 22.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CHO3X(34), C2H3O4X(247); CH2O2X(42), OX(6); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHO3X(34)+CH2O2X(42)<=>OX(6)+C2H3O4X(247) 1.814000e+20 0.000 24.664
1116. CHO3X(34) + CH2O2X(42) OX(6) + C2H3O4X(248) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+10.4+12.4+13.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(111.419,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 26.63
S298 (cal/mol*K) = 1.67
G298 (kcal/mol) = 26.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CHO3X(34), C2H3O4X(248); CH2O2X(42), OX(6); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHO3X(34)+CH2O2X(42)<=>OX(6)+C2H3O4X(248) 1.814000e+20 0.000 26.630
1117. CHO3X(34) + CHO3X(34) CO2X(11) + CH2O4X(265) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.1-2.3+4.3+7.6
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(378.925,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 90.57
S298 (cal/mol*K) = 26.58
G298 (kcal/mol) = 82.64
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CHO3X(34), CH2O4X(265); CHO3X(34), CO2X(11); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW CHO3X(34)+CHO3X(34)<=>CO2X(11)+CH2O4X(265) 3.200000e+21 0.000 90.565
1118. OX(6) + C2H2O5X(268) CHO3X(34) + CHO3X(34) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+8.9+11.1+12.2
SurfaceArrhenius(A=(4.04824e+11,'m^2/(mol*s)'), n=1.08881, Ea=(114.776,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.66
S298 (cal/mol*K) = -22.01
G298 (kcal/mol) = -35.11
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2O5X(268), CHO3X(34); OX(6), CHO3X(34); ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(6)+C2H2O5X(268)<=>CHO3X(34)+CHO3X(34) 4.048239e+15 1.089 27.432
1119. site(3) + site(3) + C2H2O6(284) CHO3X(34) + CHO3X(34) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -67.38
S298 (cal/mol*K) = -52.10
G298 (kcal/mol) = -51.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O6(284), CHO3X(34); site(3), CHO3X(34); site(3), CHO3X(34); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(3)+site(3)+C2H2O6(284)<=>CHO3X(34)+CHO3X(34) 1.500e-02 0.000 1.195 STICK
1120. site(3) + C2H2O6X(285) CHO3X(34) + CHO3X(34) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -66.38
S298 (cal/mol*K) = -18.96
G298 (kcal/mol) = -60.73
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H2O6X(285), CHO3X(34); C2H2O6X(285), CHO3X(34); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(3)+C2H2O6X(285)<=>CHO3X(34)+CHO3X(34) 3.562000e+21 0.000 37.589
2. site(3) + site(3) + O2(5) OX(6) + OX(6) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
Sticking Coefficient +0.01+0.01+0.01+0.01
StickingCoefficient(A=0.0436, n=-0.206, Ea=(1500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -108.13
S298 (cal/mol*K) = -42.36
G298 (kcal/mol) = -95.51
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: O2(5), OX(6); site(3), OX(6); site(3), OX(6); site(3)+site(3)+O2(5)<=>OX(6)+OX(6) 4.360e-02 -0.206 0.359 STICK